Re: [Wien] SO in 3d and 4f elements

On Tue, Mar 13, 2018 at 07:19:36AM +0100, Xavier Rocquefelte wrote: > Dear Pablo > > It really depends on the property you are considering: > > 1. In terms of chemical bond, the effect of SO on 3d and 4f elements > will be negligeable. In terms of chemical bond electrostatic interactions are the

[Wien] Good RK Max

during optimization i am getting following error. can you tell me what is the good rkmax for PdH. ERROR status in PdH_vol___-3.00 > stop error (standard_in) 1: syntax error (standard_in) 1: syntax error (standard_in) 1: syntax error (standard_in) 1: syntax error (standard_in) 1: syntax error (st