in VASP all energies are referred to the the reference state for which
the potential was generated!
to determined the energy of the grounstate of the atom place the atom
in a larger non cubic box to break initial symmetry (i.e.
11Ax10Ax9A)
use the G point onlyINCAR:ISPIN = 2 !spin polarized
ISMEAR = 0 ; SIGMA = 0.2 !for small sigma conv.for TM is diff.
MAGMOM = 2 !initial magnetic moment
one should use the energy value energy without entropy of the OUTCAR file
Ecoh=E_total-n*Eatom
大约翻译如下:
在VASP中,所有的能量是相对于产生赝势的组态来说的,所以并不能将计算得到的能量当成真正的原子的基态能量.
为了得到原子的基态能量,将原子放在一个非正方体的晶格内,比如说11Ax10Ax9A的晶格（这样做是为了消除简并）.
KPOINTS只用G撒点
大概的INCAR文件可以如下：
ISPIN = 2 !spin polarized
ISMEAR = 0 ; SIGMA = 0.2 !for small sigma conv.for TM is diff.
MAGMOM = 2 !initial magnetic moment
最后计算结合能的公式应该为
