Dear Emine <br>Thank you for this detailed description.<br><br>Regards,<br>Hai-Ping<br><br><div class="gmail_quote">On Thu, Feb 19, 2009 at 11:39 PM, e kb <span dir="ltr"><<a href="mailto:eminekb@yahoo.com">eminekb@yahoo.com</a>></span> wrote:<br>
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<div>Dear Hai-Ping</div>
<div>Nick is right, DCC for partial periodicity is not in the cvs version of the code yet. </div>
<div>The main issue is not the "whichbc" parameter that you've checked in the Multigrid directory. The way that the true potential is calculated (add_boundary.f90) and Poisson equation that is solved should be modified accordingly (add_dcc_field.f90).</div>
<div>Regards, </div>
<div> </div>
<div>Emine Kucukbenli, </div>
<div>grad student, SISSA, Italy.<br><br>--- On <b>Thu, 2/19/09, lan haiping <i><<a href="mailto:lanhaiping@gmail.com" target="_blank">lanhaiping@gmail.com</a>></i></b> wrote:<br></div>
<blockquote style="border-left: 2px solid rgb(16, 16, 255); padding-left: 5px; margin-left: 5px;">From: lan haiping <<a href="mailto:lanhaiping@gmail.com" target="_blank">lanhaiping@gmail.com</a>><br>Subject: Re: [Pw_forum] DCC correction to electrostatic potential<br>
To: "PWSCF Forum" <<a href="mailto:pw_forum@pwscf.org" target="_blank">pw_forum@pwscf.org</a>><br>Date: Thursday, February 19, 2009, 4:12 AM<div><div></div><div class="Wj3C7c"><br><br>
<div>Dear Nick, <br>Thanks. <br>Therefore, My problem is just due to wrong BC handling by QE. I found the settings for boundary conditions at $QE/Multigrid, and just thought it should be OK for all possible aperiodic situations.<br>
Would you mind to tell me <br>which subroutine in $QE/EE accounts for boundary settings ?<br><br>Regards,<br>Hai-Ping<br><br>
<div class="gmail_quote">On Thu, Feb 19, 2009 at 1:20 AM, Nicholas E. Singh-Miller <span dir="ltr"><<a href="mailto:nedward@mit.edu" rel="nofollow" target="_blank">nedward@mit.edu</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;">Dear Hai-Ping,<br><br>I am looking at espresso-4.1CVS.<br><br>Looking at the subroutines in EE/, it looks like the DCC correction is<br>
currently only coded for isolated systems -- in which case the<br>calculataion of BCs for a CNT would cut through the charge density. (but I<br>could be missing something).<br><br>Regads,<br><br>Nick<br>
<div><br>On Wed, 18 Feb 2009, lan haiping wrote:<br><br>> Dear All,<br>><br>> I did test calculations on DCC correction implemented in CVS version.<br>> I came to problems when i examine the results of electrostatic potential.<br>
> Would you please give me some hints ?<br>> My test calculation is a CNT (10,10) system, and the setting for<br>> DCC correction is<br>> which_compensation ='dcc',<br>> ecutcoarse = 100.0,<br>
> n_charge_compensation= 5,<br>> nlev = 4,<br>> whichbc(1)= 0, whichbc(2)=0,<br>> whichbc(3)=1,<br>> But the final fermi energy i obtained is -3.99 eV, which is not consistent<br>
> with<br>> previous report on workfunction of CNTs(about 4.6 eV ).<br>><br>> Best,<br>>
Hai-Ping<br>><br>><br>><br><br></div>*****************************************<br>Nicholas E. Singh-Miller<br>Ph.D. Candidate<br>Prof. Marzari Group (<a href="http://quasiamore.mit.edu/" rel="nofollow" target="_blank">quasiamore.mit.edu</a>)<br>
Materials Science and Engineering<br>Massachusetts Institute of Technology<br>13-4066<br>(617)324-0372<br>*****************************************<br>_______________________________________________<br>Pw_forum mailing list<br>
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</blockquote></div><br><br clear="all"><br>-- <br>Hai-Ping Lan <br>Department of Electronics ,<br>Peking University , Bejing, 100871<br><a href="mailto:lanhaiping@gmail.com" rel="nofollow" target="_blank">lanhaiping@gmail.com</a>, <a href="mailto:hplan@pku.edu.cn" rel="nofollow" target="_blank">hplan@pku.edu.cn</a><br>
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<br></blockquote></div><br><br clear="all"><br>-- <br>Hai-Ping Lan <br>Department of Electronics ,<br>Peking University , Bejing, 100871<br><a href="mailto:lanhaiping@gmail.com">lanhaiping@gmail.com</a>, <a href="mailto:hplan@pku.edu.cn">hplan@pku.edu.cn</a><br>