In Materials Studio 7.0, I noticed that when I select sX-LDA as the exchange-correlation functional, the .param file ACTUALLY prints sHF-LDA. I assumed that was the same thing as sX-LDA, however, when I run castepexe.exe -h XC_FUNCTIONAL, the choices are listed as:
Allowed values: LDA, PW91, PBE, PBESOL, RPBE, WC, LDA-C, LDA-X, ZERO, HF, PBE0, B3LYP, HSE03, HSE06, EXX-X, HF-LDA, EXX, EXX-LDA, SHF, SX, SHF-LDA, SX-LDA, WDA, SEX, SEX-LDA
Default value : LDA
So, is SHF-LDA the same functional as SX-LDA? If so, why two different names? If not, why does materials studio change the actual choice of functional from what I wanted (which is sX-LDA)?
What is the real difference between these two choices? Thanks.