<div dir="ltr">Two suggestions:<div><br></div><div>a) Do "grep -e :NEC *.scf | tail" and post the result. I am not certain that I implemented charged cells with MSR1a.</div><div>b) Do "touch .minstop". The forces are low, and there are many approximations with charged cell calculations so the errors with these (and the functional) will swamp the energy changes.</div><div><br></div><div>N.B., I am still not convinced about your physics, I would expect no spin and delocalized charges. There is no particular reason they should sit at a vacancy, plus which should diamond be charged?</div></div><div class="gmail_extra"><br><div class="gmail_quote">On Mon, Feb 22, 2016 at 8:35 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, Professor Marks:<br>
<br>
The information from the command you provided is as follows:<br>
<br>
-------------------------------------------------------------------------------------------------------<br>
:DIS : CHARGE DISTANCE ( 0.0491517 for atom 49 spin 1) 0.0083933<br>
:PLANE: INTERSTITIAL TOTAL 11.73512 DISTAN 5.593E-01 %<br>
:CHARG: CLM CHARGE /ATOM 2.21276 DISTAN 1.814E-01 %<br>
:DIRM : MEMORY 10/10 RESCALES 8.34 9.08 RED 0.614 PRED 0.322 NEXT 0.515<br>
:DIRA : |MSR1a|= 2.797E-02 |PRATT|= 2.230E-01 ANGLE= 113.5 DEGREES<br>
:DIRP : |MSR1a|= 2.688E-02 |PRATT|= 2.738E-01 ANGLE= 85.5 DEGREES<br>
:DIRQ : |MSR1a|= 2.316E-02 |PRATT|= 2.850E-01 ANGLE= 77.3 DEGREES<br>
:DIR : |MSR1a|= 3.548E-02 |PRATT|= 3.952E-01 ANGLE= 81.6 DEGREES<br>
:FRMSA: (mRyd/au) 2.824 3.209 RMS (au) 3.49E-04 MAX 1.15E-03 :F-condition (mRyd/au) 0.500 F<br>
:MIX : MSE1a REGULARIZATION: 7.03E-06 GREED: 0.048 Newton 1.00 0.10<br>
:ENE : *WARNING** TOTAL ENERGY IN Ry = -10214.29929714<br>
:DIS : CHARGE DISTANCE ( 0.0462410 for atom 49 spin 1) 0.0083777<br>
:PLANE: INTERSTITIAL TOTAL 11.73533 DISTAN 5.458E-01 %<br>
:CHARG: CLM CHARGE /ATOM 2.21276 DISTAN 1.759E-01 %<br>
:DIRM : MEMORY 10/10 RESCALES 8.75 8.82 RED 1.049 PRED 0.515 NEXT 0.489<br>
:DIRA : |MSR1a|= 4.091E-02 |PRATT|= 2.759E-01 ANGLE= 49.9 DEGREES<br>
:DIRP : |MSR1a|= 5.346E-02 |PRATT|= 2.801E-01 ANGLE= 111.3 DEGREES<br>
:DIRQ : |MSR1a|= 4.654E-02 |PRATT|= 2.764E-01 ANGLE= 133.3 DEGREES<br>
:DIR : |MSR1a|= 7.088E-02 |PRATT|= 3.935E-01 ANGLE= 120.8 DEGREES<br>
:FRMSA: (mRyd/au) 3.653 3.950 RMS (au) 5.23E-04 MAX 1.45E-03 :F-condition (mRyd/au) 0.500 F<br>
:MIX : MSE1a REGULARIZATION: 6.51E-06 GREED: 0.050 Newton 1.00 0.17<br>
:ENE : *WARNING** TOTAL ENERGY IN Ry = -10214.30126681<br>
:DIS : CHARGE DISTANCE ( 0.0546224 for atom 49 spin 1) 0.0111830<br>
:PLANE: INTERSTITIAL TOTAL 11.73531 DISTAN 7.019E-01 %<br>
:CHARG: CLM CHARGE /ATOM 2.21276 DISTAN 2.360E-01 %<br>
:DIRM : MEMORY 10/10 RESCALES 8.75 8.90 RED 1.359 PRED 0.489 NEXT 0.467<br>
:DIRA : |MSR1a|= 3.835E-01 |PRATT|= 4.024E-01 ANGLE= 105.1 DEGREES<br>
:DIRP : |MSR1a|= 2.117E-01 |PRATT|= 3.604E-01 ANGLE= 58.2 DEGREES<br>
:DIRQ : |MSR1a|= 1.660E-01 |PRATT|= 3.708E-01 ANGLE= 40.5 DEGREES<br>
:DIR : |MSR1a|= 2.690E-01 |PRATT|= 5.170E-01 ANGLE= 51.3 DEGREES<br>
:FRMSA: (mRyd/au) 5.325 5.625 RMS (au) 4.63E-03 MAX 1.67E-02 :F-condition (mRyd/au) 0.500 F<br>
:MIX : MSE1a REGULARIZATION: 4.87E-06 GREED: 0.046 Newton 1.00 0.72<br>
:ENE : *WARNING** TOTAL ENERGY IN Ry = -10214.30353561<br>
:DIS : CHARGE DISTANCE ( 0.0797259 for atom 49 spin 1) 0.0199414<br>
:PLANE: INTERSTITIAL TOTAL 11.73474 DISTAN 9.959E-01 %<br>
:CHARG: CLM CHARGE /ATOM 2.21273 DISTAN 3.275E-01 %<br>
:DIRM : MEMORY 10/10 RESCALES 8.70 9.08 RED 1.145 PRED 0.467 NEXT 0.334<br>
:DIRA : |MSR1a|= 4.493E-01 |PRATT|= 2.194E-01 ANGLE= 81.6 DEGREES<br>
:DIRP : |MSR1a|= 3.142E-01 |PRATT|= 5.084E-01 ANGLE= 66.6 DEGREES<br>
:DIRQ : |MSR1a|= 2.695E-01 |PRATT|= 5.145E-01 ANGLE= 68.6 DEGREES<br>
:DIR : |MSR1a|= 4.140E-01 |PRATT|= 7.233E-01 ANGLE= 67.6 DEGREES<br>
:FRMSA: (mRyd/au) 2.726 3.911 RMS (au) 5.37E-03 MAX 1.85E-02 :F-condition (mRyd/au) 0.500 F<br>
:MIX : MSE1a REGULARIZATION: 9.67E-06 GREED: 0.042 Newton 1.00 0.81<br>
:ENE : *WARNING** TOTAL ENERGY IN Ry = -10214.33684451<br>
-------------------------------------------------------------------------------------------------------<br>
<br>
The reason why I’m looking at charged state is that I want to compare their stabilities and associated magnetic states. Thank you very much for your help. If any more information is needed, please let me know.<br>
<br>
Regards,<br>
Wenhao<br>
<br>
On Mon, Feb 22, 2016 at 6:36 PM, Laurence Marks <<a href="mailto:l-ma...@northwestern.edu">l-ma...@northwestern.edu</a>><br>
<span class="im HOEnZb">wrote:<br>
<br>
> I assume that you have correctly changed the number of electrons in both<br>
> case.in2(c) and case.inm.<br>
><br>
> Beyond that, please execute and send me the output (or the list)<br>
><br>
> tail -n 50000 *.scf | grep -e :ADIST -e :DIR -e :MV -e GREED -e :FRMS -e<br>
> :ENE -e :CHARG -e PRATT \<br>
> -e :DIS -e "MIXING SC" -e ":RANK" -e PLANE | \<br>
> grep -v -e "with 1.0" -e scheme -e CONTRIBUTION | \<br>
> tail -44<br>
><br>
> Without some more information about what is going on it is impossible to<br>
> say anything beyond vague and probably incorrect general statements.<br>
</span><div class="HOEnZb"><div class="h5">_______________________________________________<br>
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</div></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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