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

Once I've seen your in1 file, the solution is probably very simple: I did not know that you included the 4f states of Tl (near -8 Ry) as valence. The nmr code constructs by default NMR-local orbitals up to "l-exception" + 1, i.e. up to l=4 when you have l=3 states listed in the regular case.in

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

I checked TlF3.in1_nmr  and  TlF3/nmr_q0/nmr_q0.in1. They are identical. The requested files and the description of what I did I will send to you directly as soon as possible. Best regards, Michael Fechtelkord Am 12.11.2023 um 18:27 schrieb Peter Blaha: I've done NMR for TlCl or TlBr pre

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

I've done NMR for TlCl or TlBr previously. No problem. Is TlF3.in1_nmr and TlF3/nmr_q0/nmr_q0.in1 identical ?? Please send the struct file and the case.in1_nmr to my private email, together with a description of what you did. The error is in lapw1 when it tries to read the case.in1 file.

Re: [Wien] semicore band ranges too large error: for MoSi2N4

I tried your struct file, converged with RKM=6, saved, increased RKMax to 7 and continued with run_lapw. No problem. As expected with your RMTs rather small change from 6 to 7 and quick convergence. You must have changed something else, like mixing a density with different RMTs, A

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

Hello Prof. Blaha, thanks for the reply .. I did run x_nmr -mode in1. I checked the case.in1_nmr file and did not find anything suspicious. I can send the file by direct e-mail if you like. I do not want to make the messages for the mailing list unnecessary long. Best regards, Michael Fe