[Pw_forum] kp

[ashkan shekaari]

Dear experts,

Is it necessary using kpoint mesh when we are dealing with molecules?

In the case of a molecule in cubic vacuum, what path in BZ should be
selected?
*--*
*Regards,*
*Ashkan Shekaari*
*Plasma Physics Research Center*
*Science and Research Branch*
*I A U, 14778-93855 Tehran, Iran.*
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