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

[Peter Blaha]

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. So there 
should be a problem with the case.in1 file or something with your lapw1 
version.

Regards


Am 12.11.2023 um 12:36 schrieb Michael Fechtelkord via Wien:
> 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 Fechtelkord*
> *
> 
> *
> *
> 
> *
> *
> 
> *Peter Blaha* peter.blaha at tuwien.ac.at 
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> ------------------------------------------------------------------------
> 
> Did you forget to run   x_nmr -mode in1 ???
> 
> The error is in lapw1, it cannot read the in1 file. All other errors re
> follow-up ...
> 
> One needs to inspect case.in1_nmr
> 
> -- 
> Dr. Michael Fechtelkord
> 
> Institut für Geologie, Mineralogie und Geophysik
> Ruhr-Universität Bochum
> Universitätsstr. 150
> D-44780 Bochum
> 
> Phone: +49 (234) 32-24380
> Fax:  +49 (234) 32-04380
> Email:Michael.Fechtelkord at ruhr-uni-bochum.de
> Web Page:https://www.ruhr-uni-bochum.de/kristallographie/kc/mitarbeiter/fechtelkord/
> 
> 
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-- 
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300
Email: peter.blaha at tuwien.ac.at    WIEN2k: http://www.wien2k.at
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