bonjour
j'ai besoin de vous pour corriger mon fichier d'entrée afin que je puisse le compiler. Ça à marcher avec tous les trf1_x sauf pour trf1_5.
ci joint fichiers de calculs.salutations
A.Boudali
[SOLVED] DDK problem trf5
Moderators: mverstra, joaocarloscabreu
[SOLVED] DDK problem trf5
- Attachments
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trf1_5.in- input
- (5.35 KiB) Downloaded 288 times
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- trf1-5.odt
- results
- (12.73 KiB) Downloaded 263 times
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- trf15.out
- out
- (74.33 KiB) Downloaded 264 times
Re: aide
Your cell is orthorhombic but you asked for the DDK wavefunctions only in the x direction. As y and z are not equivalent to x in this case, you need all three. In dataset 2, change rfdir2 from 1 0 0 to 1 1 1.
BTW you will get a higher chance of help if you post in English, as this is a very international forum--
best,
Joe
BTW you will get a higher chance of help if you post in English, as this is a very international forum--
best,
Joe
Josef W. Zwanziger
Professor, Department of Chemistry
Canada Research Chair in NMR Studies of Materials
Dalhousie University
Halifax, NS B3H 4J3 Canada
jzwanzig@gmail.com
Professor, Department of Chemistry
Canada Research Chair in NMR Studies of Materials
Dalhousie University
Halifax, NS B3H 4J3 Canada
jzwanzig@gmail.com