Dear Mr. Zhe, <br><br>Thank you for your answer!<br><br>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)<br><br>However if I add the variable 'occupations = "fixed"' then I get the following WARNING: <br>
WARNING: integrated charge= 8.00000000, expected= 7.99953125<br><br>I off course get the exact same total energy as with tot_charge = 0 (this is not the expected behaviour). <br><br>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. <br>
<br>I also do not understand why I don't have an occupation of 2.0 for all my valence states? <br><br> k = 0.0000 0.0000 0.0000 ( 1243 PWs) bands (ev):<br><br> -7.9264 13.7887 13.7887 13.7887<br><br> occupation numbers<br>
0.0312 0.0312 0.0312 0.0312<br><br>Best regards, <br><br>Samuel Poncé.<br><br><br><div class="gmail_quote">2011/7/30 GAO Zhe <span dir="ltr"><<a href="mailto:flux_ray12@163.com">flux_ray12@163.com</a>></span><br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex;"><div style="line-height:1.7;color:#000000;font-size:14px;font-family:arial">Dear Ponce:<br>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.<br>
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.<br>
Good Luck.<br><font color="#888888"><div>--<br>GAO Zhe<br>CMC Lab, MSE, SNU, Seoul, S.Korea<br>
</div></font><div><div></div><div class="h5"><br>At 2011-07-29 17:27:27,"Samuel Poncé" <<a href="mailto:samuel.pon@gmail.com" target="_blank">samuel.pon@gmail.com</a>> wrote:<br> <blockquote style="padding-left:1ex;margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204, 204, 204)">
Dear Quantum espresso user/developers, <br><br>I have two questions:<br><br>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?<br>
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).<br>
<br> 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?<br><br>
Thanks you!<br><br>Samuel Poncé.<br>(phD student, Université Catholique de Louvain, Belgium).<br>
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