<div dir="ltr">N.B., I assume that you are doing something more than a vacancy -- why should that be charged?</div><div class="gmail_extra"><br><div class="gmail_quote">On Mon, Feb 22, 2016 at 6:36 PM, Laurence Marks <span dir="ltr"><<a href="mailto:L-marks@northwestern.edu" target="_blank">L-marks@northwestern.edu</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr">I assume that you have correctly changed the number of electrons in both case.in2(c) and case.inm.<div><br></div><div>Beyond that, please execute and send me the output (or the list)</div><div><br></div><div><div>tail -n 50000 *.scf | grep -e :ADIST -e :DIR -e :MV -e GREED -e :FRMS -e :ENE -e :CHARG -e PRATT \</div><div>-e :DIS -e "MIXING SC" -e ":RANK" -e PLANE | \</div><div>grep -v -e "with 1.0" -e scheme -e CONTRIBUTION | \</div><div>tail -44</div></div><div><br></div><div>Without some more information about what is going on it is impossible to say anything beyond vague and probably incorrect general statements.</div><div><br></div></div><div class="gmail_extra"><div><div class="h5"><br><div class="gmail_quote">On Mon, Feb 22, 2016 at 5:45 PM, Hu, Wenhao <span dir="ltr"><<a href="mailto:wenhao-hu@uiowa.edu" target="_blank">wenhao-hu@uiowa.edu</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">Hi, all:<br>
<br>
I met some convergence issue when I made the charged state calculation. The situation is, when I made a charged state calculation, the SCF can’t achieve convergence. But in all neutral and most charged states, this issue won’t show up but only in certain charged states. For your convenience, the calculation I’m making is an isolated vacancy on diamond surface. I observed that the defect levels tend to be highly unlocalized which makes the related bands very dispersive. In this sense, the magnetic moment exhibits to be highly unstable:<br>
<br>
:MMTOT: SPIN MAGNETIC MOMENT IN CELL = 0.53572<br>
:MMTOT: SPIN MAGNETIC MOMENT IN CELL = 0.18060<br>
:MMTOT: SPIN MAGNETIC MOMENT IN CELL = 0.10316<br>
:MMTOT: SPIN MAGNETIC MOMENT IN CELL = 0.11329<br>
:MMTOT: SPIN MAGNETIC MOMENT IN CELL = 0.11916<br>
:MMTOT: SPIN MAGNETIC MOMENT IN CELL = -0.04368<br>
:MMTOT: SPIN MAGNETIC MOMENT IN CELL = 0.06194<br>
:MMTOT: SPIN MAGNETIC MOMENT IN CELL = 0.22852<br>
:MMTOT: SPIN MAGNETIC MOMENT IN CELL = 0.24276<br>
:MMTOT: SPIN MAGNETIC MOMENT IN CELL = 0.20449<br>
<br>
Also, By checking the :DIS label:<br>
<br>
:DIS : CHARGE DISTANCE ( 0.0591612 for atom 49 spin 1) 0.0126272<br>
:DIS : CHARGE DISTANCE ( 0.1016792 for atom 49 spin 1) 0.0145533<br>
:DIS : CHARGE DISTANCE ( 0.0768202 for atom 49 spin 1) 0.0186368<br>
:DIS : CHARGE DISTANCE ( 0.0771968 for atom 49 spin 1) 0.0136267<br>
:DIS : CHARGE DISTANCE ( 0.0825579 for atom 49 spin 1) 0.0120297<br>
:DIS : CHARGE DISTANCE ( 0.0805263 for atom 49 spin 1) 0.0113403<br>
:DIS : CHARGE DISTANCE ( 0.0750162 for atom 49 spin 1) 0.0110824<br>
:DIS : CHARGE DISTANCE ( 0.0710646 for atom 49 spin 1) 0.0105623<br>
:DIS : CHARGE DISTANCE ( 0.0486714 for atom 49 spin 1) 0.0087271<br>
:DIS : CHARGE DISTANCE ( 0.0630542 for atom 49 spin 1) 0.0120210<br>
<br>
the atom 49 (surface C on the edge of unit cell) seems to be the issue. I doubted it’s due to the k mesh I’m using is too coarse. Thus, I tried a finer k mesh (increase from 3x3x2 to 5x5x2) but it didn't make a difference still. Before using a finer k mesh, can anyone give a suggestion on this? If any other information about my calculation is needed, please let me know.<br>
<br>
thanks!<br>
Wenhao<br>
<br>
<br>
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</blockquote></div><br><br clear="all"><div><br></div></div></div><span class="HOEnZb"><font color="#888888">-- <br><div><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><span style="font-size:12.8px">Professor Laurence Marks</span><br></div><div dir="ltr"><span style="font-size:12.8px">"Research is to see what everybody else has seen, and to think what nobody else has thought", </span><span style="font-size:12.8px">Albert Szent-Gyorgi</span><br><a href="http://www.numis.northwestern.edu" target="_blank">www.numis.northwestern.edu</a> ; <span style="font-size:12.8px">Corrosion in 4D: </span><a href="http://MURI4D.numis.northwestern.edu" style="font-size:12.8px" target="_blank">MURI4D.numis.northwestern.edu</a><div><span style="font-size:12.8px">Partner of the CFW 100% program for gender equity, </span><a href="http://www.cfw.org/100-percent" style="font-size:12.8px" target="_blank">www.cfw.org/100-percent</a></div><div>Co-Editor, Acta Cryst A</div></div></div></div></div></div></div></div></div></div></div>
</font></span></div>
</blockquote></div><br><br clear="all"><div><br></div>-- <br><div class="gmail_signature"><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><span style="font-size:12.8px">Professor Laurence Marks</span><br></div><div dir="ltr"><span style="font-size:12.8px">"Research is to see what everybody else has seen, and to think what nobody else has thought", </span><span style="font-size:12.8px">Albert Szent-Gyorgi</span><br><a href="http://www.numis.northwestern.edu" target="_blank">www.numis.northwestern.edu</a> ; <span style="font-size:12.8px">Corrosion in 4D: </span><a href="http://MURI4D.numis.northwestern.edu" style="font-size:12.8px" target="_blank">MURI4D.numis.northwestern.edu</a><div><span style="font-size:12.8px">Partner of the CFW 100% program for gender equity, </span><a href="http://www.cfw.org/100-percent" style="font-size:12.8px" target="_blank">www.cfw.org/100-percent</a></div><div>Co-Editor, Acta Cryst A</div></div></div></div></div></div></div></div></div></div></div>
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