Re: [Wien] 回复： error in exercise 6(MgO surface slab)

At the moment you have to use init -prec 1     instead of 1n. After that, you can rerun x kgen     with 30  total points, which should lead to a 6 6 1 mesh. - I'm not aware of the other problem, but maybe Oleg Rubel knows more ... Am 08.04.2024 um 23:48 schrieb

[Wien] 回复： error in exercise 6(MgO surface slab)

Dear Prof.Blaha,It is on my home computer with wien2k_23.And there is another error existing when i do the scf of GaAs following the guide of "wien2k + w2wannier+wannier90".I can't use LDA for initialization, and it will lead an error in scf calculation. But I can use PBE and WC.They perform

Re: [Wien] error in exercise 6(MgO surface slab)

Hi, Where does this happen and with which version of WIEN2k. It is on the workshop nodes or on your home computer with WIEN2k_23. I'm aware of this problem and I think I fixed in on the workshop nodes. Of course it will still happen when using  WIEN2k_23 and only the next release will have

[Wien] error in exercise 6(MgO surface slab)

Dear all, I am doing the latest exercise 6(MgO surface slab),and there is a error when do "init_lapw -prec 1n" STOP KGEN ENDS NUMK: 1000 basic k-mesh: 12, 12, 2 = 288, kfactor = .1000 NUMBER OF K-POINTS IN WHOLE CELL: (0 for 3 divisions of K, -1 for delta-K) At line 243 of

Re: [Wien] how to choose the band indices in init_w2w of a parallel spin-polarized calculation

I would suggest starting by plotting the band structure and deciding which energy window you would like to get wannierized. For example, if we are describing sp3 bonding in GaAs or Si and would like to model the valence and conduction band, then I would ask for 4xN Wannier functions (4=1s+3p,