Re: [Pw_forum] Enquiry about the Pseudopotential

2016-02-08 Thread Giuseppe Mattioli
Dear Kieran You can use and mix different kinds of pseudopotential. But you should know why they are different, and this I'm afraid that you cannot learn by asking to the mailing list... However, non collinear calculations are not the best kind of calculation to start with for a newbie. HTH Giu

[Pw_forum] Enquiry about the Pseudopotential

2016-02-08 Thread song kenan
Dear All, I am a new user of Quantum Espresso code. I have carbon, hydrogen and bismuth atoms in my system and want to do the non-collinear calculation. Can I use C.pbe-mt_fhi.UPF, H.pbe-kjpaw.UPF and Bi_MT_PBE.UPF as the pseudopotentials for these three atoms when calculating the band structur