Re: [Wien] query for -hf with lapw2 for properties

I convinced for band structure, thanks Sir! for k-mesh: No!! I am using same k-mesh as used in scf.on saved pbe_scf > inithf (2x2x2 mesh) > run_kgen (2x2x2 mesh)> run_lapw ... -hf and then DOS> optic> band. On Tuesday 20 February 2018, 2:17:59 PM IST, wrote:

Re: [Wien] query for -hf with lapw2 for properties

Hi, For band structure: the error message about the QTL stuff is important only if you are interested in showing also the character of the bands in the plot. If this is the case then, execute run_bandplothf_lapw with "-qtl": run_bandplothf_lapw -p -qtl. For optics: Are you using a different

Re: [Wien] query for -hf with lapw2 for properties

Dear F. Tran Sir, I followed your advice and I calculated the properties in this order: DOSS, optical and band structure.for DOS I do not see any problem now. I also see the band structure seems calculated but with an error message and I am getting error for optical prop and the error message

Re: [Wien] query for -hf with lapw2 for properties

This is a little bit more complicated if the DOS is calculated with a k-mesh that is not the same as the one used during the scf calculation. After completion (and save_lapw) of the scf calculation, you need to follow the steps explained in section "Starting a calculation from another k-mesh" on

Re: [Wien] query for -hf with lapw2 for properties

Dear Sir, It is Wien2k_17.1.doss files are empty and optical files are written! log file is: Fri Feb 16 19:19:05 IST 2018> (x) lapw lapw1 -p Fri Feb 16 19:20:59 IST 2018> (x) lapw lapw2 -qtl -p -hf Fri Feb 16 19:21:01 IST 2018> (x) lapw tetra -p Fri Feb 16 19:21:02 IST 2018> (x) lapw1 -p Fri Feb

Re: [Wien] query for -hf with lapw2 for properties

Which version of WIEN2k are you using? On Friday 2018-02-16 14:31, chin Sabsu wrote: Date: Fri, 16 Feb 2018 14:31:16 From: chin Sabsu Reply-To: A Mailing list for WIEN2k users To: A. Mailing List for WIEN2k Users

[Wien] query for -hf with lapw2 for properties

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