Re: [Wien] High symmetry points of Graphene

It seems like shifting of origin in 2 C atoms hexagonal cell to 6 C atoms monoclinik cell. Please correct me if I am wrong. On Mon, Mar 27, 2023, 22:50 shamik chakrabarti wrote: > Dear Wien2k users, > > I am asking a basic question, which I am not > able to solve till n

[Wien] High symmetry points of Graphene

Dear Wien2k users, I am asking a basic question, which I am not able to solve till now by Lit.. survey. I have simulated Graphene with Primitive space group having the same structure of hexagonal Graphene to have more freedom over C inequivalent atoms for studying the eff

Re: [Wien] Getting "Segmentation fault / execvp" error when running WIEN2k_23.2 in parallel

I do not know from where you have this script which generates .machines. I cannot debug it just by looking . In any case, the resulting .machines file is probably not what you want. I believe both of fftw and WIEN2k were compiled with the same intel compilers, but I've attached my WIEN2k

Re: [Wien] w2web fat band plortting does not work with limited energy range in case.inq

The qtl and output1 files must "agree". You cannot simply limit the qtl file. If you really want to save space, you would have to limit the energy range in case.in1. Am 26.03.2023 um 13:52 schrieb pluto via Wien: Dear All, To limit the size of the case.qtl I often limit the energy range and