[Pw_forum] makov-payne or ee

[ali kazempour]

Hi All
I want to do charged calculation in a supercell that is not cubic. I saw esspresso can do makov-payne by " asuume_isolated=.true' in  periodic boundary condition and also do ee in open boundary condition. Since my supercell is not cubic how can I use makov-payne for non-cubic supercell.?
Can I use ee to correct the energy in the case of charge calculation?
thanks a lot

 Ali Kazempour





Fritz-Haber-Institut              fax   : ++49-30-8413 4701
der Max-Planck-Gesellschaft
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