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Hi,<br><br>Have a look at this paper and see how they did the
convergence of the work function wrt the slab thickness, vacuumm,
K-mesh.......<br><br>http://prb.aps.org/abstract/PRB/v80/i23/e235407<br><br>You will find interesting information about the work function on the pwscf archive. <br><br>Please
don't forget that the input values in the workfunction example are not
converged and you need to converge your own input values for the system
are you working on.<br><br>Best,<br>Ali<br><br><div><div id="SkyDrivePlaceholder"></div><hr id="stopSpelling">Date: Fri, 1 Feb 2013 11:03:40 -0800<br>From: nmn_nariman@yahoo.com<br>To: pw_forum@pwscf.org<br>Subject: [Pw_forum] Question about Work Function calculation<br><br><div style="color:#000;background-color:#fff;font-family:times new roman, new york, times, serif;font-size:12pt"><div><div style="font-family:'Times New Roman';font-size:medium"><font face="times new roman, new york, times, serif">Dear PWSCF users/developers,</font></div><div style="font-family:'times new roman', 'new york', times, serif;font-size:12pt;background-color:transparent"><font face="times new roman, new york, times, serif"><br></font></div><div style="font-family:'times new roman', 'new york', times, serif;font-size:12pt;background-color:transparent"><font face="times new roman, new york, times, serif">I have started to learn how to calculate work function for modified Ge-surfaces with organic molecules. The WF_example was very helpful but still there is something that I dont understand:</font></div><div style="font-family:'times new roman', 'new york', times, serif;font-size:12pt;background-color:transparent"><font face="times new roman, new york, times, serif"><br></font></div><div style="font-family:'times new roman', 'new york', times, serif;font-size:12pt;background-color:transparent"><font face="times new roman, new york, times, serif">1) How slab potential is calculated in the example and why macroscopic average for the energy E = "17.8087" Ry is taken? ( I thought it's the middle point but its not)</font></div><div style="font-family:'times new roman', 'new york', times, serif;font-size:12pt;background-color:transparent"><font face="times new roman, new york, times, serif">2) Matching macroscopic/planar averages at the borders in the case of modified surfaces needs lots of vacuum. Is the vacuum length the only effective parameter here? How accurate matching should be?</font></div><div style="font-family:'times new roman', 'new york', times, serif;font-size:12pt;background-color:transparent"><font face="times new
roman, new york, times, serif">(In my case sometimes for same chains but different lengths I need to give longer vacuum for shorter chain compare to longer one to achieve the matching!!! is it logical? )</font></div><div style="font-family:'times new roman', 'new york', times, serif;font-size:12pt;background-color:transparent"><font face="times new roman, new york, times, serif"><br></font></div><div style="font-family:'times new roman', 'new york', times, serif;font-size:12pt;background-color:transparent"><font face="times new roman, new york, times, serif">I have read all the posts for work function but didn't get my answer. </font></div><div style="font-family:'times new roman', 'new york', times, serif;font-size:12pt;background-color:transparent"><font face="times new roman, new york, times, serif">Any idea is highly appreciated,</font></div><div style="font-family:'times new roman', 'new york', times, serif;font-size:12pt;background-color:transparent"><font face="times new roman, new york, times, serif"><br></font></div><div style="font-family:'times new roman', 'new york', times, serif;font-size:12pt;background-color:transparent"><font face="times new roman, new york, times, serif">Regards,</font></div><div style="font-family:'times new roman', 'new york', times, serif;font-size:12pt;background-color:transparent"><font face="times new roman, new york, times, serif"><br></font></div><div style="font-family:'times new roman', 'new york', times, serif;font-size:12pt;background-color:transparent"><font face="times new roman, new york, times, serif">Daniel</font></div><div style="background-color:transparent"><font face="times new roman, new york, times, serif"><font size="3">Electronic </font>Engineering Department, UCC, Ireland<font size="3"> </font></font></div></div></div><br>_______________________________________________
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