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.fechtelk...@ruhr-uni-bochum.de
Web Page:
https://www.ruhr-uni-bochum.de/kristallographie/kc/mitarbeiter/fechtelkord/
_______________________________________________
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
