关注: 1) U参数的加入 2) 自旋极化的考虑 3) 铁磁、反铁磁的考虑 来自文章的计算方法介绍 The similar MSUs of Pu di- and trihydride provide aframework within which intermediate compositions can be exploredcomputationally. The calculationspresen ...
1.per script #!perl # # Purpose: This script builds a 'correct' methane molecule from scratch use strict; use warnings; use MaterialsScript qw(:all); #Utility function to create an atom of a specific type in a doc # Optionally creates a bond to that atom sub CreateAtom { ...