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

[Michael Fechtelkord]

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*
>> *
>>
>> *
>> *
>>
>> *
>> *
>>
>> *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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>
-- 
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/