2.MAGMOM参数,对于某种元素的合理值是固定的,还是根据该元素实际所处的化学状态有所不同?文献中很少...
structure=structure)isNone#ispin== 1vasp.magmom =Truevasp.ispin=1assertvasp._input['magmom'].output_map(vasp=vasp, structure=structure)isNone# ispins == 2, magmom == Falsevasp.ispin=2vasp.magmom =Noneassertvasp._input['magmom'].output_...