[SIESTA-L] Non metallic calculations in SmS

2006-08-27 Thread bipul rakshit
hello siesta user, I am doing calculations of Smarium Sulphide (SmS) in ground state. It is non-metallic at ambient pressure and temperature. But my calculations shows that it is metallic, i.e in DOS plot, Fermi energy is not empty. Why this happens i unable to understand. I am sending the sms

[SIESTA-L] Non metallic calculation in SmS

2006-08-27 Thread bipul rakshit
hello siesta user, I am doing calculations of Smarium Sulphide (SmS) in ground state. It is non-metallic at ambient pressure and temperature. But my calculations shows that it is metallic, i.e in DOS plot, Fermi energy is not empty. Why this happens i unable to understand. I am sending the sms