Hello Min, So, you have tried the pseudo available at Siesta's home and it didn't work ?.
Besides, if you mean Li(+), this can be generated just by getting rid of the 2s electron. Moreover, here you can put the semicore electrons 1s^2 into the valence if wished. This causes no troubles with the PAO basis, where one can have repeated l-momentun orbitals, with different n of course (e.g. n=1, and n=2 currently). However, all this doesn't mean the pseudo is going to be better than one based on the neutral configuration. Irrepspective of the pseudo be based on Li(0) or Li(+), the simulation box will be neutral, and the fact that you get Li(+) or not depends on DFT itself. It is not something under your control (not to my knowledge at least). Back to semicore stuff, Ok, the ATOM code does not allow repeated angular momentun channels. Those you can have with the APE code, that generates pseudos conpatible with Siesta, so they claim. However, the last time I tried (Cu atom, Sep/2011), Siesta refused to run such a pseudo :-( . Last, I must say, I have no experience with alkali metals. Good luck!, Roberto On 07/06/2017 09:54 PM, Fen Hong wrote:
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] <mailto:[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
