Dear Manu Sir, Thank you for prescribing THEOS PP.
I have visited the website , but the result are only for 3s and 3p states. And I want for s ,p and d states.And I want to learn how to generate pseudopotential on my own. Can you suggest why do they put negative signs in the configuration of Si (like- [Ne] 3s2 3p2 3d-2.0 4f-2.0). Does that have any significance of an atom in solid.?( I am just curious to know) Also, How can I choose more ionic configurations. Thanking You, Aditya Vishwakarma Under Graduate Student College Of Engineering, Pune
_______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
