[Pw_forum] query on fermi energy

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

[Pw_forum] query on fermi energy

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

[Pw_forum] Ewald and Coulomb

be realized in classical calculations, but i did not find the path to get it in QE. Thanks a lot. Jiayu -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120114/5fae686d/attachment.htm

[Pw_forum] Ewald and Coulomb

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[Pw_forum] ph.x, q2r.x and low symmetries

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

[Pw_forum] query on fermi energy

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

[Pw_forum] Ewald and Coulomb

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

[Pw_forum] ph.x, q2r.x and low symmetries

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

[Pw_forum] scaling of turbo_lanczos.x

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 -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments

[Pw_forum] ph.x, q2r.x and low symmetries

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