the total energy of homogeneous electron gas
Posted: Wed Apr 24, 2013 12:04 pm
dear all:
I want to calculated the total energy of HEG. "If the number of ions specified in the POSCAR file is 0 and NELECT=n, then the energy of a homogeneous LDA-electron gas is calculated." But I don't know how to choose the POTCAR( maybe it doesn't matter) and other parameters in INCAR.
Any help or advice would be much appreciated, thanks a lot!
I want to calculated the total energy of HEG. "If the number of ions specified in the POSCAR file is 0 and NELECT=n, then the energy of a homogeneous LDA-electron gas is calculated." But I don't know how to choose the POTCAR( maybe it doesn't matter) and other parameters in INCAR.
Any help or advice would be much appreciated, thanks a lot!