[Pw_forum] van der waals force
Mehrnaz Anvari
anvari_meh at physics.iust.ac.ir
Wed May 13 15:59:05 CEST 2009
Dear Paulatto
I read your discussion about , how we can sure about stability of the one
layer material. One of your suggestion was to compare the energy of isolated
layer with a layer in bulk, I am working on graphene and in first step I
relaxed my system and compared the result with graphite. the energy of
graphite was higher than graphene. now my question is, there is van der
waals bond in graphite and I've heard DFT calculations are not suitable for
this materials because of its approximation in potential .Is it correct or
some correction is implemented in Q-E.
Also during my calculation I realized that when I increased the value of
(celldm(3)=3-10) to attached isolated plane for graphene, there isn't any
noticeable flactuations in total energy, but the values of subenergies such
as hartree, ewald energy,...change extremely,I mean these terms become large
and I think it is not logical.What do you think?
Best Regards
Mehrnaz Anvari
Iran University Of Science & Technology
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