Poisson solver for non cubic cells not yet implemented
Megha Anand
meghaan... at gmail.com
Fri Oct 14 23:24:03 UTC 2016
Dear All,
I am trying to reproduce the results from this manuscript
http://pubs.acs.org/doi/abs/10.1021/jo3023439
I tried my best to follow the computational methods in this manuscript
specifying the cell dimensions as 24 × 15 × 15 Å and suggestions by Luca in
this post:
https://groups.google.com/forum/#!searchin/cp2k/ts$20search%7Csort:relevance/cp2k/58O-DVV2OAU/v_CWUYyQMwAJ
However, I am getting the error:
***************************************************************************
*** 22:23:55 ERRORL2 in ps_wavelet_types:ps_wavelet_create processor 0 ***
*** :: err=-300 Poisson solver for non cubic cells not yet implemented ***
***************************************************************************
Can someone help me with this error. I do not really know how to decide the
parameters for the MT poisson solver. Is it because I am using the older
version of CP2K?? Any insights will be greatly appreciated.
Thank you so much for your time and help in advance!!
Best regards,
Megha Anand
Post-doctoral Associate
Dept. of Chemical Engineering, MIT
Cambridge, MA 02140
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20161014/6e688d64/attachment.htm>
More information about the CP2K-user
mailing list