Re: [Wien] [WIEN2k] forrtl IO error in x_nmr_lapw for Heavy metal structures (TlF3, HgF2)

I recompiled lapw1 with LOMAX = 4 but then the scf cycle fails. As I said before, you also need to recompile lapw2, lapwso and nmr. The real problem was the used cut off energy of -11 Ry in init_lapw. That introduces also too much orbitals in x_nmr -mode in1 and a qtl-b errors in the first

Re: [Wien] [WIEN2k] forrtl IO error in x_nmr_lapw for Heavy metal structures (TlF3, HgF2)

Dear Prof. Blaha, I recompiled lapw1 with LOMAX = 4 but then the scf cycle fails. The real problem was the used cut off energy of -11 Ry in init_lapw. That introduces also too much orbitals in x_nmr -mode in1 and a qtl-b errors in the first two loops. After using the default value of -6 Ry