[Pw_forum] supercell contraction and cell_factor parameter

[Zhihui Zhu]

Dear all,

I'm using QE to calculate the binding energy of H2 molecules on graphene sheet. I'm doing vc-relax calculation, and I set the cell_factor to 3. The c axis of the cell is set to be 35 angstroms. I tried a plenty of other c-axis values, but I noticed from my runs that all my supercell shrank to their halves. I'm not sure if this is related to the cell factor parameter. Can anyone please explain what the cell-factor variable represent?

Best regards,
Laura
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20120712/4e1d6bc3/attachment.html>