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

Peter Blaha,  Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-158801165300
WWW:      WIEN2k:

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