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.


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
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