<div>Dear all,</div>
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<div>I want to calculate the total energy of Si atom using CASINO without imposing periodic boundary conditions.</div>
<div>At the first step, I should prepare a file containing wavefunction's cofficients by QE code.</div>
<div>I know that for calculating the total energy of an atom, I have to use supercell, which it also imposes periodic boundary conditions.</div>
<div>Would you please guide me how I should prepare the input file for QE such that it doesn't have any periodic boundary condition?</div>
<div>Thanks in advance.</div>
<div> </div>
<div>Yours,</div>
<div>Mohaddeseh</div>
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<div></div><br>-- <br>---------------------------------------------------------<br><br>Mohaddeseh Abbasnejad, <br>Room No. 323, Department of Physics, <br>University of Tehran, North Karegar Ave.,<br>Tehran, P.O. Box: 14395-547- IRAN <br>
Tel. No.: +98 21 6111 8634 & Fax No.: +98 21 8800 4781<br>Cellphone: +989177317514<br>E-Mail: <a target="_blank" href="mailto:m.abbasnejad@gmail.com">m.abbasnejad@gmail.com</a><br>Website: <a target="_blank" href="http://physics.ut.ac.ir/">http://physics.ut.ac.ir</a><br>
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