[QE-users] Regarding Charge density difference

[Satyasiban Dash ph19d005]

Dear users,

I am planning to calculate charge density difference at interface of a
heterostructure. So I underwent relaxation of cell ,then scf of hetero
structure, so here are my small doubts

1. Do I need to delete one layer and calculate scf with same lattice cell
and atomic position and do the same for other layer later ?

2. Instead of above approach do I need to make a complete different
structure of upper or lower layer and take scf then rho ?


Thank You.


Satya
PhD Scholar
IIT Madras
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