hello, have you looked into pslibrary project in qe-forge? there is a Mo pseudo with semicore there with pbe. generated by as far as i know Andrea Dal Corso and tested.
cheers emine On 18.12.2011 23:42, ???????? ??????? wrote: > Disclaimer > > At moment I need pseudopotentials for Mo, Co, S, H, C, O for PBE or > better functional. Distribution, however, do not present PBE pseudo > for > Mo. So, i tried to build one, using Ru input is starting point (in > distribution). When I tested pseudo built I found, that it works bad > for > ionic states (errors about 0.1 Ry). This means, I need either a PP > with > semicore or very fine tuning. The latter is a problem, since I need > good performance for most states (1....6). Thus, I look forward for > semicore. > > As I understand PP, I have to specify radii, whithin wich orbitals > should be smoothed. The problem is, that to do it I need to find, > where > core electron density mostly end. > > So, here are the question. > > 1) Tutorials I found give some plotting comands, but do not give any > advise how to plot density from specific subshell. How should I do > this ? > > 2) Can someone tell me, are there any traps with PPs with semicore > and > possibly point some specific tutorials ? > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum
