I tried to use esm with bc1 but total energy of system is coming out to be positive not negative.
On Mon, Jul 24, 2017 at 8:06 PM, Eduardo Menendez <[email protected]> wrote: > I think the answer to how to create vacuum is in the example ESM_example. > > Let me present a related question. How much can we reduce the width of > vacuum in the unit cell when using esm_bc='bc1'? > > Eduardo Menendez Proupin > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum >
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