<html><head><style type="text/css"><!-- DIV {margin:0px;} --></style></head><body><div style="font-family:times new roman,new york,times,serif;font-size:12pt">Daer Nick<br>thanks a lot for reply. I want to correct my charged supercell to compare with makov-payne correction.<br><div>but how can I set the parameter to detect more tiny range. I other word which set up lead to correct results?<br>thanks a lot <br></div>Ali Kazempour<br><br><br><br><div><br>Fritz-Haber-Institut fax : ++49-30-8413 4701<br>der Max-Planck-Gesellschaft<br>Faradayweg 4-6 e-mail: kazempou@fhi-berlin.mpg.de<br>D-14 195 Berlin-Dahlem / German<div><br></div><div style="font-family: times new roman,new york,times,serif; font-size: 12pt;"><br><div style="font-family: arial,helvetica,sans-serif; font-size: 13px;"><font size="2" face="Tahoma"><hr size="1"><b><span style="font-weight: bold;">From:</span></b> Nicholas E. Singh-Miller
<nedward@MIT.EDU><br><b><span style="font-weight: bold;">To:</span></b> PWSCF Forum <pw_forum@pwscf.org><br><b><span style="font-weight: bold;">Sent:</span></b> Thu, November 19, 2009 9:52:27 PM<br><b><span style="font-weight: bold;">Subject:</span></b> Re: [Pw_forum] ee potential<br></font><br>
Hi Ali,<br><br>> vloc1.dat<br>> vloc2.dat<br><br>It looks like these are the realspace ionic potentials used to calculate <br>the correction. Thus, 1 and 2 would be the two atom types in your <br>system. They are printed radially where the first column is r, the second <br>is the psedo-potential, and the thrid is a gaussian approximation of the <br>pseudo potential. As far as I can tell, these were just printed for <br>testing and verifying. You probably will not have much use for them.<br><br>> vcorrz.dat<br>><br><br>My version (older) does not print this, but again it was probably for <br>testing and is likely the corrective potential averaged to the z axis.<br><br>hope that helps,<br><br>Nick<br><br><br>*****************************************<br>Nicholas E. Singh-Miller<br>Prof. Marzari Group (<a target="_blank" href="http://quasiamore.mit.edu">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><a ymailto="mailto:Pw_forum@pwscf.org" href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br><span><a target="_blank" href="http://www.democritos.it/mailman/listinfo/pw_forum">http://www.democritos.it/mailman/listinfo/pw_forum</a></span><br></div></div></div>
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