Hello, Can any one let me know the know-how and the usage of the Optimization utility(optimizer) used for the optimization of pseudopotential and basis. For example,I usedthe test example of Cu andit gave the following final rc (final.sed file) for the pseudopotential
s/$rcs/2.7984854/g s/$rcp/2.8000000/g s/$rcd/2.4931127/g s/$rcf/2.8000000/g With swarm I got different values s/$rcs/1.9277283/g s/$rcp/2.7707224/g s/$rcd/2.4898735/g s/$rcf/2.8000000/g Whereas SIESTA usedthe following rc in some example calculations of FCC Cu. 4s 1.00r r= 2.03/4p 0.00r r= 2.30/3d10.00r r= 1.75/4f 0.00r r= 2.03/ My question is what is the correct way of using these optimization tools. Regards, Mic
