2011/7/30 Samuel Ponc? <samuel.pon at gmail.com>: > I did try to add the variable tot_charge = +0.00046875 because I have 64 k > points and 4 valences band ( 4-(63*4+3.97)/64)
Not sure what you were calculating. tot_charge is additional charge you add to your system. For example, if you have a system with 8 electron, and if you define tot_charge = +1, you will have 8-1=7 electron in the system. > However if I add the variable 'occupations = "fixed"' then I get the > following WARNING: > ???? WARNING: integrated charge=???? 8.00000000, expected=???? 7.99953125 > > I off course get the exact same total energy as with tot_charge = 0 (this is > not the expected behaviour). > > I did try without the variable 'occupation' (by the way what is the default > value for occupation?) and also get the exact same total energy. This does not depend on occupation. Read manual about occupation for more details. If you do a simple math: 7.99953125+0.00046875 you will see a "magic" number. > I also do not understand why I don't have an occupation of 2.0 for all my > valence states? > > ?k = 0.0000 0.0000 0.0000 (? 1243 PWs)?? bands (ev): > > ??? -7.9264? 13.7887? 13.7887? 13.7887 > > ???? occupation numbers > ???? 0.0312?? 0.0312?? 0.0312?? 0.0312 you should post your input for further advice. -------------------------------------------------- Duy Le PhD Candidate Department of Physics University of Central Florida. "Men don't need hand to do things" > > > 2011/7/30 GAO Zhe <flux_ray12 at 163.com> >> >> Dear Ponce: >> I am sorry that I may not catch the right meaning of your first question. >> If you mean how to make extra or less charge for a model, you can use >> "total_charge" in &system namelist. >> If you wanna get information of wavefunction, you'd better read >> Doc/INPUT_PP. For the charge density at specified k-point and band, you can >> calculate |psi|^2 through pp.x. Moreover, if you want to obtain the charge >> density for all k-points on specified bands, you can summary them by pp.x, >> too. P.S.: the original code of pp.x can just allow 7 filepp, but you can >> change the variable, nfilemax, in PP/chdens.f90, then make pp.x. >> Good Luck. >> -- >> GAO Zhe >> CMC Lab, MSE, SNU, Seoul, S.Korea >> >> At 2011-07-29 17:27:27,"Samuel?Ponc?"?<samuel.pon at gmail.com> wrote: >> >> Dear Quantum espresso user/developers, >> >> I have two questions: >> >> 1) Is it possible in pwscf to change "by hand" the occupation number ( and >> impose a charge compensation accordingly) and if so how to do it? >> I would like to do so because the sum over the different mode of the >> partial derivative of the phonon frequency with respect of the occupation >> number gives the zero point motion renormalization using Brooks theorem. I >> would like to do this by finite difference (hence doing by hand some >> calculation at different occupation number). >> >> ?2) Is it possible to extract informations in text format form the >> wavefunctions? What is the right post processing tool to do so? Like having >> the value of the wavefunction for a defined k points and band index? >> >> Thanks you! >> >> Samuel Ponc?. >> (phD student, Universit? Catholique de Louvain, Belgium). >> >> >> >> _______________________________________________ >> Pw_forum mailing list >> Pw_forum at pwscf.org >> http://www.democritos.it/mailman/listinfo/pw_forum >> > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > >
