[Pw_forum] periodic boundary condition

[mohaddeseh abbasnejad]

Dear all,

I want to calculate the total energy of Si atom using CASINO without
imposing periodic boundary conditions.
At the first step, I should prepare a file containing wavefunction's
cofficients by QE code.
I know that for calculating the total energy of an atom, I have to use
supercell, which it also imposes periodic boundary conditions.
Would you please guide me how I should prepare the input file for QE such
that it doesn't have any periodic boundary condition?
Thanks in advance.

Yours,
Mohaddeseh



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Mohaddeseh Abbasnejad,
Room No. 323, Department of Physics,
University of Tehran, North Karegar Ave.,
Tehran, P.O. Box: 14395-547- IRAN
Tel. No.: +98 21 6111 8634  & Fax No.: +98 21 8800 4781
Cellphone: +989177317514
E-Mail:     m.abbasnejad at gmail.com
Website:  http://physics.ut.ac.ir

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