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
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
__
>> 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
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
_
> 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
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
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:
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
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