but that will cost time!
On Monday, November 16, 2015 9:26 AM, Pascal Boulet
<[email protected]> wrote:
Hello,
4 angstroms wide seems to be very small for the vacuum. As a rule of thumb you
should use at least 2.5 times the thickness of your slab. This is what we
observed in the calculations of semiconductor slabs. This has to be tested.
Pascal
Le 16 nov. 2015 à 16:40, Jaret Qi <[email protected]> a écrit :
Hello all,I am trying to minimize the interaction between my system and its
periodic images. To do so, I introduced a layer of vacuum along the z-axis by
increasing the lattice vector along the z-axis by 4A. At the same time, I fixed
it by using this parameter: cell_dofree='2Dxy',But I have noticed atoms that
are close to the vacuum move along the z-axis and vacuum is decreasing, is this
wrong or I should use different cell_dofree?note:relaxation still ongoing, not
relaxed yet.
JARET,ASU_______________________________________________
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Pascal Boulet - MCF HDR, Resp. L1 MPCI - DEPARTEMENT CHIMIEAix-Marseille
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respecter l'environnement, merci de n'imprimer cet email que si nécessaire.
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