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
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
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
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