<html><body><div style="color:#000; background-color:#fff; font-family:times new roman, new york, times, serif;font-size:12pt"><div><span>Dear </span><font face="Arial" size="2">Stefaan Cottenier</font></div><div>thank you very much for your suggestion. but i already tried it with this command.but it gives output like this</div><div><br></div><div>:DIS : CHARGE DISTANCE ( 0.0010223 for atom 43 spin 2) 0.0003233<br>:DIS : CHARGE DISTANCE ( 0.0024915 for atom 33 spin 2) 0.0003781<br>:DIS : CHARGE DISTANCE ( 0.0015048 for atom 33 spin 2) 0.0002706<br>:DIS : CHARGE DISTANCE ( 0.0020530 for atom 33 spin 2)
0.0003542<br>:DIS : CHARGE DISTANCE ( 0.0008963 for atom 39 spin 2) 0.0003616<br>:DIS : CHARGE DISTANCE ( 0.0017597 for atom 33 spin 2) 0.0002833<br>:DIS : CHARGE DISTANCE ( 0.0022395 for atom 37 spin 2) 0.0004410<br>:DIS : CHARGE DISTANCE ( 0.0005459 for atom 36 spin 2) 0.0002463<br>:DIS : CHARGE DISTANCE ( 0.0014943 for atom 33 spin 2) 0.0003346<br>:DIS : CHARGE DISTANCE ( 0.0006123 for atom 41 spin 2)
0.0001857<br>:DIS : CHARGE DISTANCE ( 0.0011476 for atom 43 spin 2) 0.0002286<br>:DIS : CHARGE DISTANCE ( 0.0009012 for atom 43 spin 2) 0.0002113</div><div><br></div><div>i can't understand it. it looks like also for individual atoms.</div><div><br></div><div><br></div><div>Best Regards</div><div>Arqum Hashmi<br></div> <div style="font-family: times new roman, new york, times, serif; font-size: 12pt;"> <div style="font-family: times new roman, new york, times, serif; font-size: 12pt;"> <div dir="ltr"> <font face="Arial" size="2"> <hr size="1"> <b><span style="font-weight:bold;">From:</span></b> Stefaan Cottenier <Stefaan.Cottenier@UGent.be><br> <b><span style="font-weight: bold;">To:</span></b> A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at>
<br> <b><span style="font-weight: bold;">Sent:</span></b> Tuesday, March 20, 2012 12:16 AM<br> <b><span style="font-weight: bold;">Subject:</span></b> Re: [Wien] help required<br> </font> </div> <br>
<br>> in wien2k during scf cycle, how can we see the total charge<br>> convergence???????? i mean total charge not atom by atom..................<br><br>The term 'total charge convergence' usually refers to the :DIS in case.scf.<br><br>Stefaan<br><br>_______________________________________________<br>Wien mailing list<br><a ymailto="mailto:Wien@zeus.theochem.tuwien.ac.at" href="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.at</a><br>http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien<br><br><br> </div> </div> </div></body></html>