如何用VASP计算单个原子的能量
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in VASP all energies are referred to the the reference state for whichthe potential was generated!to determined the energy of the grounstate of the atom place the atomin a larger non cubic box to break initial symmetry (i.e.11Ax10Ax9A)use the G point onlyINCAR:ISPIN = 2 ! spin polarizedISMEAR = 0 ; SIGMA = 0.2 ! for small sigma conv. for TM is diff.MAGMOM = 2 ! initial magnetic momentone should use the energy value energy without entropy of the OUTCAR fileEcoh=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 polarizedISMEAR = 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
