Your mesh size should not exceed ndmx which is probably 3500. I am not sure about the exact number. Check the file radial_grids.f90 in the Module directory for the size of ndmx.
Aman On Wed, Jul 27, 2011 at 9:57 AM, Ian Kirker <i.kirker at ucl.ac.uk> wrote: > I've been having a first try at using PWscf, after using CASTEP and > various molecular atom-centered codes, and I've managed to perform some > basic calculations with the supplied pseudopotentials. However, when > attempting to perform a test single-point calculation on Pu(OH)_4 with a > plutonium pseudopotential converted over from CASTEP's OTF generator > using the usp2upf tool from the ONETEP site, I get the following error: > > from allocate_radial_grid : error # 1 > mesh>ndmx > > Looking at the source suggests that this might be something to do with > some size restriction on the logarithmic radial grids, but I'm really > not sure at all. Switching the plutonium for palladium (for no other > reason than that it seemed like it would fit and was in the PSP library) > produced a working calculation, so it seems like the problem might be > either with the pseudopotential conversion or with some quality of the > pseudopotential being too large/dense/etc for PWscf. > > Does anyone have any suggestions for things I could try, either with > PWscf or to check in the pseudopotential to see what's not working or > make this work? > > (Alternatively/additionally, a source for a good plutonium PBE > pseudopotential that does work would be good too - I've had a try at > both generating my own and using atomic with parameters taken from the > CASTEP OTF one but have had various problems with that.) > > Many thanks, > -Ian Kirker. > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > -- Amandeep Kaur Graduate Student Department of Physics University of California,Davis -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110727/50d78036/attachment.htm
