[Wien] NMR Chemical Shift NMR-LOs - here: possibilty to focus on more then one atom

[Michael Fechtelkord]

Dear all,


following the suggestions, I created a set of in1_nmr files focussing on 
the nuclei I want Chemical shifts for e.g. (x_nmr_lapw  -mode in1 -focus 
F) and after that I renamed the in1_nmr file ( mv case.in1_nmr 
case.in1_nmr_F)

I did that for F, Al and Si. After that I substituted all NMR LO= 3 
parts with the NMR LO= 10 parts in the case.in1_nmr file  from the 
created case.in1_nmr_X files using a text editor.


The NMR calculation worked fine.


Thanks again for the help!


Best regards

Michael Fechtelkord



Am 03.01.2024 um 16:48 schrieb Peter Blaha:

> The only specific option besides the number of LOs for   mode in1 is   
> -focus nat-nr
>
> But this will set NMR-los only for the atom with index nat-nr.
>
> Your desired in1_nmr file needs to be done by hand, maybe by 
> copy/paste from 2 different runs with 3 and 10 LOs.
>
> Regards
>
>
> Am 03.01.2024 um 16:25 schrieb Michael Fechtelkord via Wien:
>> Dear All,
>>
>>
>> I have a short question concerning the NMR Chemical Shift 
>> calculations. I am calculating Chemical Shifts on Lepidolites, e.g. 
>> Trilithionite which is K(Li1.5Al1.5)[Si3AlO10]F2 . To reduce the 
>> calculation time and reduce the number of NMR-LOs I am asking myself 
>> if it is possible to focus on more than one atom, e.g., I am 
>> interested in Chemical Shifts of F, Al, and Si, but not in those of 
>> K, Li and O, where a reduced number of LOs (n=3) is ok. I think I 
>> could do this by merge the values in the in1_nmr files together using 
>> the values of n=3 for K, Li and O and n=10 for F, Al, and Si.
>>
>> Is there an easier way to create a in1_nmr file?
>>
>>
>> Thanks in advance and happy new year to all!
>>
>>
>> Best regards,
>>
>> Michael Fechtelkord
>>
>>
-- 
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/