Dear pwscf users,
I am trying to get effective atomic charges of Bi2Te3 and apply
them in my molecular dynamics simulation. Does any one know how to get this?
I recognize that the definition of partial charge is arbitrary since the
boundary of electron density is not distinct. I would like to know which
kinds of partial charge can be obtained in PWSCF except Born charge. I was
told that the charges derived from effective electrostatic potential (ESP)
might be the most appropriate for MD calculation. I don't if I could get the
effective electrostatic potential since ESP normally is obtained in Wan der
Waals regimes, which may be not applicable for crystals.
Any help will be greatly appreciated.
Thanks very much
Baoling Huang
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