Re: [Wien] Error with NMR calculation

2017-05-16 Thread karima Physique
Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at >> <mailto:wien-boun...@zeus.theochem.tuwien.ac.at> >> <mailto:wien-boun...@zeus.theochem.tuwien.ac.at >> <mailto:wien-boun...@zeus.theochem.tuwien.ac.at>>] im Auftrag von >> kari

Re: [Wien] Error with NMR calculation

2017-05-16 Thread Peter Blaha
e [physique.kar...@gmail.com <mailto:physique.kar...@gmail.com> <mailto:physique.kar...@gmail.com <mailto:physique.kar...@gmail.com>>] Gesendet: Montag, 15. Mai 2017 00:31 An: A Mailing list for WIEN2k users B

Re: [Wien] Error with NMR calculation

2017-05-15 Thread karima Physique
__ >> Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at >> <mailto:wien-boun...@zeus.theochem.tuwien.ac.at>] im Auftrag von >> karima Physique [physique.kar...@gmail.com >> <mailto:physique.kar...@gmail.com

Re: [Wien] Error with NMR calculation

2017-05-15 Thread Peter Blaha
com <mailto:physique.kar...@gmail.com>] Gesendet: Montag, 15. Mai 2017 00:31 An: A Mailing list for WIEN2k users Betreff: [Wien] Error with NMR calculation I launched the following commands : run_lapw x_nmr -mode in1 x_nmr -metal for NMR calculation of a diamagneti

Re: [Wien] Error with NMR calculation

2017-05-15 Thread karima Physique
_ > Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von karima > Physique [physique.kar...@gmail.com] > Gesendet: Montag, 15. Mai 2017 00:31 > An: A Mailing list for WIEN2k users > Betreff: [Wien] Error with NMR calculation > > I launched the fo

Re: [Wien] Error with NMR calculation

2017-05-15 Thread Fecher, Gerhard
Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von karima Physique [physique.kar...@gmail.com] Gesendet: Montag, 15. Mai 2017 00:31 An: A Mailing list for WIEN2k users Betreff: [Wien] Error with NMR calculation I launched the following commands : run_lapw x_nmr -mode in1 x_nmr -meta

[Wien] Error with NMR calculation

2017-05-14 Thread karima Physique
I launched the following commands : run_lapw x_nmr -mode in1 x_nmr -metal for NMR calculation of a diamagnetic material (metal) And I got the following error; EXECUTING: /home/Work/Wien2k/nmrc -case Dia -mode current-green -scratch ./ -noco-metal forrtl:

[Wien] Error in NMR calculation

2014-08-10 Thread SC CHUNG
Dear All, I ran into troubles when tried to calculate the NMR chemical shift. I used sodium chloride (NaCl) as a test. The scf finished nicely (in parallel mode), but when I did x_nmr_lapw -p (after x_nmr_lapw -mode in1 -focus Na) I got errors. The errors occur after the lapw2 run of the