Dear Roberto, Thank you for your suggestions. I noticed that Lithium special atom.
When generate the pseudo potential, only one s, p, d f orbital can be added. It is impossible to add semicore states for Li. And my target is to calculate the Li ion.. Is there way to calculate Li ion ? Best, Min *Sent with EasyMail <http://clkde.tradedoubler.com/click?p=259740&a=2839228&g=0&url=https%3a%2f%2fwww.microsoft.com%2fstore%2fp%2fEasyMail+for+Gmail%2f9nblggh626nc%3fcid%3dsignature>* 2017-07-06 6:57 GMT+09:00 RCP <[email protected]>: > Hi, > Have a look at */atom/Contrib/atom_table.txt (TM pseudos form JL Martin > himself). > > On 07/05/2017 09:45 AM, Fen Hong wrote: > >> Dear Siesta-users >> >> How to deal with the Pseudo-potential for alkali atoms? >> >> As we know, there is only one electron on the valence part. >> > > No problem, just include "semi core states" into the valence. > > >> It seems impossible to calculate the alkali atoms ions. >> >> Also, for the heavy alkali atoms, they have a large polarizable core. >> Pseudo potential  with just one electron may not work well. >> > > The basis for the DFT calculation can include polarization orbitals, > check the manual. > > Regards, > > Roberto >
