Re: [Wien] DOS with -hf

The steps are correct. The comment in the UG just says, that you can also use -p (for parallelization), but for this you would need a .machines file. If you don't want parallelization, forget about .machines. Am 18.01.2021 um 11:11 schrieb djamel slamnia: I need help to plot band

Re: [Wien] DOS with -hf

I need help to plot band structure with HF According to UG :1. Creat klist band2. Execut run_bandplothf_lapw but in this step They comment (but tout still need a filé .machines) ??? How come ? 3. Creat case.insp4. x spaghetti -hf I need correct steps plz.         And thanks in advanceLe

Re: [Wien] DOS with -hf

Dear Blaha, " restore_lapw Then I would run one scf cycle: run_lapw -hf x lapw2 -hf -qtl x tetra -hf" steps worked. Thank you very much. Peter Blaha , 15 Oca 2021 Cum, 19:24 tarihinde şunu yazdı: > For hybrid-DFT calculations you cannot run a plain x kgen > > Since you never tell us

Re: [Wien] DOS with -hf

For hybrid-DFT calculations you cannot run a plain x kgen Since you never tell us everything you did (did you run lapw1 and hf after running kgen ??), it is not so clear how to solve your problem. In principle you should havesavedthe calculation before doing band structure. If so,

Re: [Wien] DOS with -hf

In init_hf-lapw I did select 4*4*4 - and reduced 4*4*4 k-mesh for HF. After this calculation I did a Bandstructure before DOS. There is no error and problem in Bandstructure. In DOS, as you said, I changed the k-mesh value to 2000 using x kgen in DOS calculation for denser k-mesh. How can I solve

Re: [Wien] DOS with -hf

Two tips: Did you do a bandstructure before the DOS ?? Then the vectorhf file may not be on a terahedral mesh. Also make sure that you did not change the k-mesh for HF calculations in the trivial way only (just x kgen) but follow the UG suggestions. It looks as if the qtl file has the qtls

[Wien] DOS with -hf

Dear Wien2k users, In DOS calculation with -hf flag, I do this steps x lapw2 -qtl -hf LAPW2 END 9.9u 0.4s 0:10.45 99.9% 0+0k 0+16184io 0pf+0w x tetra -hf qtl-reading error 0.000E+00 4 0.9992300 0.000E+00 0.4996100 0.000E+00 0.000E+00 0.000E+00