<html><body><div style="color:#000; background-color:#fff; font-family:times new roman, new york, times, serif;font-size:12pt"><div><span>Thanks Prof Laurence</span></div><div><span>the out put of </span>"grep -e :WARN *.scf" is this <br></div><div><br></div><div>:WARN : RESULT OF INTEGRATION: 460.00002; SHOULD BE: 460.00000<br>:WARN : RESULT OF INTEGRATION: 460.00002; SHOULD BE: 460.00000</div><div><br></div><div>i think its ignorable</div><div><br></div><div><br></div><div>Thanks and 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> Laurence Marks <L-marks@northwestern.edu><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> Thursday, March 15, 2012 7:04 PM<br> <b><span style="font-weight: bold;">Subject:</span></b> Re: [Wien] help required<br> </font> </div> <br>
<div id="yiv1539101779"><div>Do "grep -e :WARN *.scf" & you will get more information.</div>
<div>---------------------------<br>
Professor Laurence Marks<br>
Department of Materials Science and Engineering<br>
Northwestern University<br>
<a rel="nofollow" target="_blank" href="http://www.numis.northwestern.edu">www.numis.northwestern.edu</a> 1-847-491-3996<br>
"Research is to see what everybody else has seen, and to think what nobody else has thought"<br>
Albert Szent-Gyorgi<br>
</div>
<div class="yiv1539101779gmail_quote">On Mar 15, 2012 9:51 PM, "arqum hashmi" <<a rel="nofollow" ymailto="mailto:arqumhashmi@yahoo.com" target="_blank" href="mailto:arqumhashmi@yahoo.com">arqumhashmi@yahoo.com</a>> wrote:<br><blockquote class="yiv1539101779gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex;">
<div><div style="font-size:12pt;font-family:times new roman, new york, times, serif;"><div><div><div style="font-size:12pt;font-family:times new roman, new york, times, serif;"><div>Dear users<span></span></div><div><br></div><div>
i am runing one system spin polarized calculation with 50 atoms in unit cell and after initialization. i start scf calculation with energy and charge convergence criteria 0.0001.</div><div><br></div><div>after that when i checked energy convergence it gives me this output</div>
<div><br></div><div><span style="color:rgb(192,0,0);">hashumi@spin4:/data2/hashumi/WIEN2k/surface> grep :ENE surface.scf</span><br style="color:rgb(192,0,0);"><span style="color:rgb(192,0,0);">:ENE : ********** TOTAL ENERGY IN Ry = -55315.67384248</span><br style="color:rgb(192,0,0);">
<span style="color:rgb(192,0,0);">:ENE : ********** TOTAL ENERGY IN Ry = -55314.24034583</span><br style="color:rgb(192,0,0);"><span style="color:rgb(192,0,0);">:ENE : ********** TOTAL ENERGY IN Ry = -55314.52132919</span><br style="color:rgb(192,0,0);">
<span style="color:rgb(192,0,0);">:ENE : ********** TOTAL ENERGY IN Ry = -55316.48345901</span><br style="color:rgb(192,0,0);"><span style="color:rgb(192,0,0);">:ENE : ********** TOTAL ENERGY IN Ry = -55432.05989024</span><br style="color:rgb(192,0,0);">
<span style="color:rgb(192,0,0);">:ENE :
********** TOTAL ENERGY IN Ry = -55430.52242887</span><br style="color:rgb(192,0,0);"><span style="color:rgb(192,0,0);">:ENE : ********** TOTAL ENERGY IN Ry = -55428.57990260</span><br style="color:rgb(192,0,0);">
<span style="color:rgb(192,0,0);">:ENE : ********** TOTAL ENERGY IN Ry = -55437.52596792</span><br style="color:rgb(192,0,0);"><span style="color:rgb(192,0,0);">:ENE : ********** TOTAL ENERGY IN Ry = -55426.85161714</span><br style="color:rgb(192,0,0);">
<span style="color:rgb(192,0,0);">:ENE : ********** TOTAL ENERGY IN Ry = -55427.41590069</span><br style="color:rgb(192,0,0);"><span style="color:rgb(192,0,0);">:ENE : ********** TOTAL ENERGY IN Ry =
-55427.38273416</span><br style="color:rgb(192,0,0);"><span style="color:rgb(192,0,0);">:ENE : ********** TOTAL ENERGY IN Ry = -55426.92578091</span><br style="color:rgb(192,0,0);"><span style="color:rgb(192,0,0);">:ENE : ********** TOTAL ENERGY IN Ry = -55428.42583421</span><br style="color:rgb(192,0,0);">
<span style="color:rgb(192,0,0);">:ENE : ********** TOTAL ENERGY IN Ry = -55427.66314614</span><br style="color:rgb(192,0,0);"><span style="color:rgb(192,0,0);">:ENE : ********** TOTAL ENERGY IN Ry = -55427.05242747</span><br style="color:rgb(192,0,0);">
<span style="color:rgb(96,0,191);">:ENE : *WARNING** TOTAL ENERGY IN Ry = -55427.40781306</span><br style="color:rgb(192,0,0);"><span style="color:rgb(192,0,0);">:ENE : ********** TOTAL ENERGY IN Ry = -55426.86950455</span><br style="color:rgb(192,0,0);">
<span style="color:rgb(192,0,0);">:ENE : ********** TOTAL ENERGY IN Ry = -55426.85763062</span><br style="color:rgb(192,0,0);"><span style="color:rgb(192,0,0);">:ENE : ********** TOTAL ENERGY IN Ry = -55426.94293458</span><br style="color:rgb(192,0,0);">
<span style="color:rgb(192,0,0);">:ENE : ********** TOTAL ENERGY IN Ry = -55426.83774846</span><br style="color:rgb(192,0,0);"><span style="color:rgb(192,0,0);">:ENE : ********** TOTAL ENERGY IN Ry = -55428.34704833</span><br style="color:rgb(192,0,0);">
</div><div><br></div><div>My question is this in energy convergence why it indicate warning and what is the meaning of this warning.</div><div><br></div><div>i will be very grateful to you.</div><div><br></div><div>Best Regards</div>
<div>Arqum Hashmi</div></div></div></div></div></div><br>_______________________________________________<br>
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