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 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*
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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.fechtelk...@ruhr-uni-bochum.de
Web
Page:https://www.ruhr-uni-bochum.de/kristallographie/kc/mitarbeiter/fechtelkord/
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--
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.fechtelk...@ruhr-uni-bochum.de
Web Page:
https://www.ruhr-uni-bochum.de/kristallographie/kc/mitarbeiter/fechtelkord/
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