yumin qian wrote: > from run_pseudo : error # 1 > Errors in PS-KS equation > I don't know what cause this error.
nor do I, but what I know for sure that it is quite difficult to get a pseudopotential right even with reasonable generation parameters. With unreasonable parameters like these: > 5P 2 1 0.00 0.00 2.20 3.40 0.00 > 5S 1 0 2.00 0.50 2.10 2.60 0.00 it is close to impossible. [ Rc=2.10 and 2.20 are unreasonably small for orbitals whose maximum is located at 3.6690 and 4.8303 a.u. respectively; 2.60 and 3.40 are for UltraSoft pseudization and are ignored with option iswitch=2, i.e. Norm Conserving pseudization with multiple projectors per angular momentum; in this case equivalent to iswitch=1, since there is just one projector per angular momentum above.] In general, it is close to impossible to produce a pseudopotential without some understanding of how the generation procedure works, and some care in preparing input data (for which a rather detailed documentation exists) Paolo -- Paolo Giannozzi, Democritos and University of Udine, Italy
