Re: [Wien] how to set HDLO/LVNS value in batch mode

You don't need HDLOs for Cs. This is more critical for 4f (5f) systems and maybe for elements with d-states, but not for sp-elements. Used -lnvs 6 or 8 though ! On 06/19/2018 04:02 AM, Dr. K. C. Bhamu wrote: Thanks Gavin, I see, when I use -lnvs x (x=4 to 10 in the interval of 1) the

Re: [Wien] how to set HDLO/LVNS value in batch mode

Thanks Gavin, I see, when I use -lnvs x (x=4 to 10 in the interval of 1) the HDLO/lvns warning does not disappear. When I reduce rmt of Cs from 2.5 to 2.3 these warning goes but then this small rmt will cost computational time. As per UG, I see how to add HDLO. below is my case.int file for

Re: [Wien] how to set HDLO/LVNS value in batch mode

For LVNS, see section "5.1.3 Job control for initialization (init_lapw)" on page 63 in the WIEN2k 17.1 usersguide [ http://susi.theochem.tuwien.ac.at/reg_user/textbooks/usersguide.pdf ].  There it looks like you just need to add the '-lvns L' switch to your init_lapw command. For example, if

[Wien] how to set HDLO/LVNS value in batch mode

Dear Wien2k Users, For elements with high "Z", we frequently get below warnings: atom 1 has a large sphere , consider setting HDLOs and/or larger LVNS I am wondering if someone knows how to set these values in batch mode. Kind regards Bhamu ___