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

[Michael Fechtelkord]

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*
*

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*Peter Blaha* peter.blaha at tuwien.ac.at 
<mailto:wien%40zeus.theochem.tuwien.ac.at?Subject=Re%3A%20%5BWien%5D%20%5BWIEN2k%5D%20forrtl%20IO%20error%20in%20x_nmr_lapw%20for%20Heavy%20metal%0A%20structures%20%28TlF3%2C%20HgF2%29&In-Reply-To=%3Cc9bc8726-daef-4af6-a684-78f67934a05c%40tuwien.ac.at%3E>
/Sat Nov 11 18:26:57 CET 2023/

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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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