Dear users,
1. I was wondering how to calculate the absolute value of fermi
energy for graphene single layer. By varying the size of the super cell in the
out of plane direction, i observed that the total energy is constant indicating
no interactions in the out of plane direction, b
for the first question, there is no absolute Fermi energy. The only absolute
energy is that substracting vacuum energy level from it.
best
Yun-Peng
--
From: Ajit Vallabhaneni
Sent: Saturday, January 14, 2012 3:32 PM
To: PWSCF Forum
Subject: [Pw_forum] query on fermi energy
Dear use
be realized in
classical calculations, but i did not find the path to get it in QE.
Thanks a lot.
Jiayu
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On Jan 14, 2012, at 7:59 , W2AGZ wrote:
> I?m getting (...) errors after the ph.x step from q2r.x to wit: ?nc
> already filled: wrong q grid or wrong nr?and, yes, nq = 2 and there
> is no xq.
>
no way to say anyrthing sensible without a (simple!) example
P.
---
Paolo Giannozzi, Dept of Chemi
Yun-peng,
Thanks for your response. Is it possible to know what the vaccum
energy level is ? I read in the FAQ that it cannot be calculated from the a
bulk calculation alone.
Thanks
Ajit
2012/1/14 jiayudai :
> Dear Yun-Peng,
>
> Thanks for your explanation. In fact, what i mean is that how to treat the
> ion-ion interactions with some charges. For example, sometimes we want to
> take out one or more electrons out of the system, thus the tot_charge in the
> system is not zero. In an
Still working on this issue to make sure (well, as best I can) that I've
made no egregiously stupid blunders. The e-p run is quite long...24
IRs...about a day on 8 processors. Should the problem persist, would it be
useful to post the input files to ph.x and q2r.x? About 30 lines total?
-Paul
ngle or 8 repeated units the total
number of iterations to converge is basically the same (but of course the
convergence should always be tested in each case).
Dario
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Mea Culpa (that's Italian...hmm...actually Latin). It appears that some
"leftovers" in temp files persisted between ph.x runs employing "qx"
wavevector bases and subsequent "nq" input. As Dick Feynman reportedly
observed, " The first principle is that you must not fool yourself, and you
are the
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