[Wien] Error in generating case.in1_nmr file

2019-04-27 Thread nader
Dear Prof. Blaha, I am able to do the scf and DOS and band-structure calculations correctly but my NMR calculations using "x_nmr_lapw -mode in1" kept giving me the following error : " EXECUTING: /home/nader/Downloads/Wien2k/nmr -case test2 -mode in1 -nodes 8 -green -ovlpm

[Wien] NMR chemical shift calculations

2020-02-14 Thread Nader Ghassemi
which ran to completion with no apparent problems. I appreciate any help, Thank you, Nader ___ 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