博文
VASP 正格矢和倒格矢
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normal lattice
Rn=n1*a1+n2*a2+n3*a3
R=A*N
[ a1x a2x a3x ]
A=[ a1y a2y a3y ]
[ a1z a2z a3z ]
[ Rnx ]
R=[ Rny ]
[ Rnz ]
[ n1]
N =[ n2]
[ n3]
reprical lattice
Kq=q1*b1+q2*b2+q3*b3
K=B*Q
[ b1x b2x b3x ]
B=[ b1y b2y b3y ]
[ b1z b2z b3z ]
[ Knx ]
K=[ Kny ]
[ Knz ]
[ q1]
Q =[ q2]
[ q3]
VASP ai* bj =delta(i,j) NOT 2*Pi*delta(i,j)
then
AB=E ==> B= inv(A)
https://wap.sciencenet.cn/blog-276702-987228.html
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