大师作文网如何用VASP计算单个原子的能量
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如何用VASP计算单个原子的能量
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
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