<div>Hello Phillip,</div>
<div> </div>
<div>Greetings in the name of our Lord Jesus Christ. Merry Christmas although I do not know how you are celebrating it. Itedo kuon gi rech? Kose? </div>
<div> </div>
<div>I have done the marking and can spare some time to do the work again. I already send some jobs to CHPC where I see tens of jobs that are yours which have huge wall times.</div>
<div> </div>
<div>Please update me on how your work is going on:</div>
<div> </div>
<div>Exactly what defects are you looking at?</div>
<div>What is the size of your cell? Still 96 atoms?</div>
<div>Have you checked to see that whatever values you have calculated do no change with a larger cell?</div>
<div> </div>
<div>Hoping to hear from you soon</div>
<div> </div>
<div>george</div>
<div><br><br> </div>
<div class="gmail_quote">On Fri, Dec 10, 2010 at 11:54 AM, Phillip Nyawere <span dir="ltr"><<a href="mailto:pnyawere@gmail.com">pnyawere@gmail.com</a>></span> wrote:<br>
<blockquote style="BORDER-LEFT: #ccc 1px solid; MARGIN: 0px 0px 0px 0.8ex; PADDING-LEFT: 1ex" class="gmail_quote">Dear pwscf<br> I am doing a "relax" calculation by shifting the position of an atom in a supercell. Some sites appear unfavorable and one of them is hear below showing the presence of a ghost state. Could anyone give me an idear of how to remove the ghost sites (energy) in a calculation? Part of the output is here:<br>
<br>k = 0.0000 0.0000 0.0000 ( 36612 PWs) bands (ev):<br> -30.6867 -19.5462 -19.4947 -19.4037 -19.3662 -19.3332 -19.2705 -19.2304<br> -19.1717 -19.1681 -19.1466 -19.1386 -19.1164 -19.1036 -19.0976 -19.0943<br> -19.0939 -19.0851 -19.0845 -19.0825 -19.0527 -19.0276 -19.0078 -18.9858<br>
-18.9681 -18.9567 -18.9032 -18.8883 -18.8418 -18.8179 -18.8140 -18.7612<br> -16.0244 -16.0133 -15.9881 -15.9532 -15.9512 -15.9385 -15.9291 -15.9228<br> -15.9189 -15.9102 -15.9075 -15.8753 -15.8739 -15.8689 -15.8610 -15.8544<br>
-15.8478 -15.8397 -15.8373 -15.8212 -15.8090 -15.8056 -15.8013 -15.8011<br> -15.7823 -15.7817 -15.7715 -15.7649 -15.7627 -15.7584 -15.7468 -15.7436<br> -15.7351 -15.7292 -15.7268 -15.7206 -15.7142 -15.7116 -15.6975 -15.6971<br>
-15.6943 -15.6870 -15.6812 -15.6688 -15.6646 -15.6594 -15.6557 -15.6490<br> -15.6428 -15.6409 -15.6229 -15.6099 -15.6036 -15.6026 -15.5933 -15.5905<br> -15.5677 -15.4540 -15.2097 -15.0390 -14.9480 -14.9457 -13.8970 -8.5916<br>
-8.4985 -6.7400 -4.8562 -4.8507 -4.7891 -4.7626 -4.7525 -4.7343<br> -4.6927 -4.6912 -4.6645 -4.6403 -4.6237 -4.6234 -4.6209 -4.6134<br> -4.6053 -4.5858 -4.5672 -4.5576 -4.5273 -4.5016 -4.4944 -4.4676<br>
-4.4578 -4.4492 -4.4396 -4.4155 -4.4061 -4.3838 -4.3792 -4.3767<br> -4.3725 -4.3714 -4.3711 -4.3593 -4.3566 -4.3515 -4.3489 -4.3463<br> -4.3440 -4.3399 -4.3383 -4.3366 -4.3351 -4.3343 -4.3326 -4.3321<br>
-4.3299 -4.3266 -4.3264 -4.3241 -4.3239 -4.3229 -4.3224 -4.3206<br> -4.3189 -4.3165 -4.3158 -4.3152 -4.3045 -4.3029 -4.2829 -4.2798<br><br clear="all"><br>-- <br>Phillip W. Otieno Nyawere,<br>International Center for Theoretical Physics, ICTP,<br>
Strada Costiera, 11 - 34014217,<br>Leonardo Building,<br>Office 305,<br>Trieste, <br>Italy.<br>Tel +393382213805 office +39 040 2240 217<br><a href="mailto:pnyawere@gmail.com" target="_blank">pnyawere@gmail.com</a>, <a href="mailto:potieno@kabarak.ac.ke" target="_blank">potieno@kabarak.ac.ke</a><br>
<br>God raises the meek from the ground and sits them with Kings.<br><br><br><br>_______________________________________________<br>Pw_forum mailing list<br><a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br><a href="http://www.democritos.it/mailman/listinfo/pw_forum" target="_blank">http://www.democritos.it/mailman/listinfo/pw_forum</a><br>
<br></blockquote></div><br>