<div dir="ltr"><div><div><div><div><div>Dear Prof. Marks,<br><br></div> Here is the output :<br><br>:<span class="" style="" id=":16h.78" tabindex="-1">DIRP</span> : |MSR1a|= 1.353E-02 |PRATT|= 1.465E-02 ANGLE= 79.7 DEGREES<br>:<span class="" style="" id=":16h.79" tabindex="-1">DIRQ</span> : |MSR1a|= 1.677E-03 |PRATT|= 1.281E-02 ANGLE= 93.1 DEGREES<br>:DIR : |MSR1a|= 1.364E-02 |PRATT|= 1.946E-02 ANGLE= 82.6 DEGREES<br>:<span class="" style="" id=":16h.80" tabindex="-1">FRMSA</span>: (<span class="" style="" id=":16h.81" tabindex="-1">mRyd</span>/<span class="" style="" id=":16h.82" tabindex="-1">au</span>) 0.639 0.737 <span class="" style="" id=":16h.83" tabindex="-1">RMS</span> (<span class="" style="" id=":16h.84" tabindex="-1">au</span>) 7.37E-04 MAX 1.49E-03 :F-condition (<span class="" style="" id=":16h.85" tabindex="-1">mRyd</span>/<span class="" style="" id=":16h.86" tabindex="-1">au</span>) 2.000 T<br>:MIX : MSD1a REGULARIZATION: 5.25E-06 GREED: 0.022 Newton 1.00 0.85 <br>:ENE : *WARNING** TOTAL ENERGY IN Ry = -5118.71234888<br>:DIS : CHARGE DISTANCE ( 0.0015217 for atom 33 spin 1) 0.0002284<br>:PLANE: INTERSTITIAL TOTAL 6.45327 <span class="" style="" id=":16h.87" tabindex="-1">DISTAN</span> 5.045E-02 % <br>:<span class="" style="" id=":16h.88" tabindex="-1">CHARG</span>: <span class="" style="" id=":16h.89" tabindex="-1">CLM</span> CHARGE /ATOM 1.55937 <span class="" style="" id=":16h.90" tabindex="-1">DISTAN</span> 9.661E-03 % <br>:<span class="" style="" id=":16h.91" tabindex="-1">DIRM</span> : MEMORY 8/8 RESCALES 4.81 1.88 RED 1.079 <span class="" style="" id=":16h.92" tabindex="-1">PRED</span> 0.834 NEXT 0.819<br>:<span class="" style="" id=":16h.93" tabindex="-1">DIRA</span> : |MSR1a|= 2.749E-02 |PRATT|= 1.207E-02 ANGLE= 96.4 DEGREES<br>:<span class="" style="" id=":16h.94" tabindex="-1">DIRP</span> : |MSR1a|= 2.675E-02 |PRATT|= 1.567E-02 ANGLE= 77.8 DEGREES<br>:<span class="" style="" id=":16h.95" tabindex="-1">DIRQ</span> : |MSR1a|= 3.360E-03 |PRATT|= 1.506E-02 ANGLE= 92.1 DEGREES<br>:DIR : |MSR1a|= 2.696E-02 |PRATT|= 2.174E-02 ANGLE= 81.5 DEGREES<br>:<span class="" style="" id=":16h.96" tabindex="-1">FRMSA</span>: (<span class="" style="" id=":16h.97" tabindex="-1">mRyd</span>/<span class="" style="" id=":16h.98" tabindex="-1">au</span>) 0.643 0.748 <span class="" style="" id=":16h.99" tabindex="-1">RMS</span> (<span class="" style="" id=":16h.100" tabindex="-1">au</span>) 1.47E-03 MAX 2.96E-03 :F-condition (<span class="" style="" id=":16h.101" tabindex="-1">mRyd</span>/<span class="" style="" id=":16h.102" tabindex="-1">au</span>) 2.000 F<br>:MIX : MSD1a REGULARIZATION: 4.91E-06 GREED: 0.022 <span class="" style="" id=":16h.103" tabindex="-1">LMStep</span> 0.28 1.55 Step <br>:ENE : *WARNING** TOTAL ENERGY IN Ry = -5118.71254328<br>:DIS : CHARGE DISTANCE ( 0.0012525 for atom 33 spin 1) 0.0001933<br>:PLANE: INTERSTITIAL TOTAL 6.45329 <span class="" style="" id=":16h.104" tabindex="-1">DISTAN</span> 4.818E-02 % <br>:<span class="" style="" id=":16h.105" tabindex="-1">CHARG</span>: <span class="" style="" id=":16h.106" tabindex="-1">CLM</span> CHARGE /ATOM 1.55937 <span class="" style="" id=":16h.107" tabindex="-1">DISTAN</span> 8.128E-03 % <br>:<span class="" style="" id=":16h.108" tabindex="-1">DIRM</span> : MEMORY 8/8 RESCALES 4.58 1.76 RED 0.928 <span class="" style="" id=":16h.109" tabindex="-1">PRED</span> 0.819 NEXT 0.834<br>:<span class="" style="" id=":16h.110" tabindex="-1">DIRA</span> : |MSR1a|= 2.089E-02 |PRATT|= 1.112E-02 ANGLE= 92.0 DEGREES<br>:<span class="" style="" id=":16h.111" tabindex="-1">DIRP</span> : |MSR1a|= 2.058E-02 |PRATT|= 1.423E-02 ANGLE= 79.0 DEGREES<br>:<span class="" style="" id=":16h.112" tabindex="-1">DIRQ</span> : |MSR1a|= 2.808E-03 |PRATT|= 1.267E-02 ANGLE= 102.2 DEGREES<br>:DIR : |MSR1a|= 2.077E-02 |PRATT|= 1.906E-02 ANGLE= 83.0 DEGREES<br>:<span class="" style="" id=":16h.113" tabindex="-1">FRMSA</span>: (<span class="" style="" id=":16h.114" tabindex="-1">mRyd</span>/<span class="" style="" id=":16h.115" tabindex="-1">au</span>) 0.631 0.728 <span class="" style="" id=":16h.116" tabindex="-1">RMS</span> (<span class="" style="" id=":16h.117" tabindex="-1">au</span>) 1.18E-03 MAX 2.35E-03 :F-condition (<span class="" style="" id=":16h.118" tabindex="-1">mRyd</span>/<span class="" style="" id=":16h.119" tabindex="-1">au</span>) 2.000 F<br>:MIX : MSD1a REGULARIZATION: 4.63E-06 GREED: 0.022 <span class="" style="" id=":16h.120" tabindex="-1">LMStep</span> 0.56 1.34 Step <br>:ENE : *WARNING** TOTAL ENERGY IN Ry = -5118.71277695<br>:DIS : CHARGE DISTANCE ( 0.0014560 for atom 33 spin 1) 0.0002067<br>:PLANE: INTERSTITIAL TOTAL 6.45332 <span class="" style="" id=":16h.121" tabindex="-1">DISTAN</span> 4.941E-02 % <br>:<span class="" style="" id=":16h.122" tabindex="-1">CHARG</span>: <span class="" style="" id=":16h.123" tabindex="-1">CLM</span> CHARGE /ATOM 1.55937 <span class="" style="" id=":16h.124" tabindex="-1">DISTAN</span> 8.675E-03 % <br>:<span class="" style="" id=":16h.125" tabindex="-1">DIRM</span> : MEMORY 8/8 RESCALES 4.36 1.65 RED 1.036 <span class="" style="" id=":16h.126" tabindex="-1">PRED</span> 0.834 NEXT 0.799<br>:<span class="" style="" id=":16h.127" tabindex="-1">DIRA</span> : |MSR1a|= 2.054E-02 |PRATT|= 1.072E-02 ANGLE= 94.5 DEGREES<br>:<span class="" style="" id=":16h.128" tabindex="-1">DIRP</span> : |MSR1a|= 2.057E-02 |PRATT|= 1.391E-02 ANGLE= 77.1 DEGREES<br>:<span class="" style="" id=":16h.129" tabindex="-1">DIRQ</span> : |MSR1a|= 2.854E-03 |PRATT|= 1.353E-02 ANGLE= 96.6 DEGREES<br>:DIR : |MSR1a|= 2.077E-02 |PRATT|= 1.941E-02 ANGLE= 81.5 DEGREES<br>:<span class="" style="" id=":16h.130" tabindex="-1">FRMSA</span>: (<span class="" style="" id=":16h.131" tabindex="-1">mRyd</span>/<span class="" style="" id=":16h.132" tabindex="-1">au</span>) 0.648 0.755 <span class="" style="" id=":16h.133" tabindex="-1">RMS</span> (<span class="" style="" id=":16h.134" tabindex="-1">au</span>) 1.24E-03 MAX 2.48E-03 :F-condition (<span class="" style="" id=":16h.135" tabindex="-1">mRyd</span>/<span class="" style="" id=":16h.136" tabindex="-1">au</span>) 2.000 F<br>:MIX : MSD1a REGULARIZATION: 3.58E-06 GREED: 0.022 <span class="" style="" id=":16h.137" tabindex="-1">LMStep</span> 0.62 1.32 Step <br>:ENE : *WARNING** TOTAL ENERGY IN Ry = -5118.71298286<br>:DIS : CHARGE DISTANCE ( 0.0014130 for atom 33 spin 1) 0.0002016<br>:PLANE: INTERSTITIAL TOTAL 6.45336 <span class="" style="" id=":16h.138" tabindex="-1">DISTAN</span> 4.946E-02 % <br>:<span class="" style="" id=":16h.139" tabindex="-1">CHARG</span>: <span class="" style="" id=":16h.140" tabindex="-1">CLM</span> CHARGE /ATOM 1.55937 <span class="" style="" id=":16h.141" tabindex="-1">DISTAN</span> 8.530E-03 % <br>:<span class="" style="" id=":16h.142" tabindex="-1">DIRM</span> : MEMORY 8/8 RESCALES 4.48 1.73 RED 0.998 <span class="" style="" id=":16h.143" tabindex="-1">PRED</span> 0.799 NEXT 0.819<br>:<span class="" style="" id=":16h.144" tabindex="-1">DIRA</span> : |MSR1a|= 2.041E-02 |PRATT|= 1.138E-02 ANGLE= 91.9 DEGREES<br>:<span class="" style="" id=":16h.145" tabindex="-1">DIRP</span> : |MSR1a|= 2.005E-02 |PRATT|= 1.431E-02 ANGLE= 75.4 DEGREES<br>:<span class="" style="" id=":16h.146" tabindex="-1">DIRQ</span> : |MSR1a|= 2.692E-03 |PRATT|= 1.330E-02 ANGLE= 91.6 DEGREES<br>:DIR : |MSR1a|= 2.023E-02 |PRATT|= 1.954E-02 ANGLE= 79.6 DEGREES<br>:<span class="" style="" id=":16h.147" tabindex="-1">FRMSA</span>: (<span class="" style="" id=":16h.148" tabindex="-1">mRyd</span>/<span class="" style="" id=":16h.149" tabindex="-1">au</span>) 0.658 0.762 <span class="" style="" id=":16h.150" tabindex="-1">RMS</span> (<span class="" style="" id=":16h.151" tabindex="-1">au</span>) 1.18E-03 MAX 2.38E-03 :F-condition (<span class="" style="" id=":16h.152" tabindex="-1">mRyd</span>/<span class="" style="" id=":16h.153" tabindex="-1">au</span>) 2.000 F<br>:MIX : MSD1a REGULARIZATION: 3.72E-06 GREED: 0.022 <span class="" style="" id=":16h.154" tabindex="-1">LMStep</span> 0.72 1.27 Step <br>:ENE : *WARNING** TOTAL ENERGY IN Ry = -5118.71317174<br><br></div> Any suggestion or just wait a little ?<br></div> Thank you !<br></div> All the best,<br></div> Luis<br></div><div class="gmail_extra"><br><div class="gmail_quote">2017-07-11 16:20 GMT-03:00 Laurence Marks <span dir="ltr"><<a href="mailto:L-marks@northwestern.edu" target="_blank">L-marks@northwestern.edu</a>></span>:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">tail -n 200000 *.scf $1 | grep -e :ADIST -e :DIR -e :MV -e GREED -e<br>
:FRMS -e :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 -n 50<br>
<span class="im HOEnZb"><br>
On Tue, Jul 11, 2017 at 1:20 PM, Luis Ogando <<a href="mailto:lcodacal@gmail.com">lcodacal@gmail.com</a>> wrote:<br>
> Dear Prof. Marks,<br>
><br>
> Thank you very much for your explanation.<br>
> Unfortunatelly, I am stil using Wien2k 14.2, without the "Check" command.<br>
> Anyway, I can wait for the charge convergence (for a while). If it takes<br>
> too long and nothing bad happens, I will "kill" the optimization.<br>
> Thank you again.<br>
> All the best,<br>
> Luis<br>
><br>
><br>
> 2017-07-11 13:13 GMT-03:00 Laurence Marks <<a href="mailto:L-marks@northwestern.edu">L-marks@northwestern.edu</a>>:<br>
>><br>
</span><div class="HOEnZb"><div class="h5">>> It is possible for :ENE (Energy, -ec) to seem to converge, but has not<br>
>> -- so it is always wise IMO to also use the charge converge (:DIS,<br>
>> -cc). A value of .0004130 is probably OK, I suggest using the "Check"<br>
>> command which gives more information. (Peter added it to version 16,<br>
>> presumably 17 as well as a command Check-mixing.)<br>
>><br>
>> From the variational principle, the density converges more slowly than<br>
>> the energy. Depending upon what you are trying to do your charge<br>
>> convergence may be fine. For something like phonons it probably is<br>
>> not. I will note that very good charge convergence often requires good<br>
>> k-mesh, RKMAX etc, more than is needed for a routine calculation.<br>
>><br>
>> N.B., with more atoms charge convergence can be harder to achieve --<br>
>> and less important.<br>
>><br>
>> On Tue, Jul 11, 2017 at 9:40 AM, Luis Ogando <<a href="mailto:lcodacal@gmail.com">lcodacal@gmail.com</a>> wrote:<br>
>> > Dear Prof. Marks and Wien2k community,<br>
>> ><br>
>> > Good afternoon !<br>
>> > Just a curiosity about the charge convergence criteria. I am<br>
>> > optimizing a<br>
>> > supercell and the charge convergence limit I am using is 0.001. The same<br>
>> > numerical value for the energy convergence.<br>
>> > The energy is finally converged, but the charge is not despite the<br>
>> > fact<br>
>> > that its change is below the limit in the last 10 iterations.<br>
>> ><br>
>> > CarbazoleLDAopt.dayfile::<wbr>CHARGE convergence: 1 0.001 -.0002028<br>
>> > CarbazoleLDAopt.dayfile::<wbr>CHARGE convergence: 0 0.001 .0006007<br>
>> > CarbazoleLDAopt.dayfile::<wbr>CHARGE convergence: 1 0.001 -.0002590<br>
>> > CarbazoleLDAopt.dayfile::<wbr>CHARGE convergence: 0 0.001 .0007240<br>
>> > CarbazoleLDAopt.dayfile::<wbr>CHARGE convergence: 0 0.001 .0008640<br>
>> > CarbazoleLDAopt.dayfile::<wbr>CHARGE convergence: 0 0.001 .0005344<br>
>> > CarbazoleLDAopt.dayfile::<wbr>CHARGE convergence: 0 0.001 .0005217<br>
>> > CarbazoleLDAopt.dayfile::<wbr>CHARGE convergence: 0 0.001 .0002525<br>
>> > CarbazoleLDAopt.dayfile::<wbr>CHARGE convergence: 0 0.001 .0004560<br>
>> > CarbazoleLDAopt.dayfile::<wbr>CHARGE convergence: 0 0.001 .0004130<br>
>> ><br>
>> > If I am not wrong, the convergence is achieved after 3 consecutive<br>
>> > iterations with changes below the limit, but in my case this is<br>
>> > happening<br>
>> > for more than 10 iterations without convergence.<br>
>> > Could you please kindly explain what may be happening ?<br>
>> > Thank you !<br>
>> > Luis<br>
>> ><br>
>><br>
>><br>
>><br>
>> --<br>
>> Professor Laurence Marks<br>
>> "Research is to see what everybody else has seen, and to think what<br>
>> nobody else has thought", Albert Szent-Gyorgi<br>
>> <a href="http://www.numis.northwestern.edu" rel="noreferrer" target="_blank">www.numis.northwestern.edu</a> ; Corrosion in 4D:<br>
>> <a href="http://MURI4D.numis.northwestern.edu" rel="noreferrer" target="_blank">MURI4D.numis.northwestern.edu</a><br>
>> Partner of the CFW 100% program for gender equity, <a href="http://www.cfw.org/100-percent" rel="noreferrer" target="_blank">www.cfw.org/100-percent</a><br>
>> Co-Editor, Acta Cryst A<br>
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><br>
><br>
<br>
<br>
<br>
--<br>
Professor Laurence Marks<br>
"Research is to see what everybody else has seen, and to think what<br>
nobody else has thought", Albert Szent-Gyorgi<br>
<a href="http://www.numis.northwestern.edu" rel="noreferrer" target="_blank">www.numis.northwestern.edu</a> ; Corrosion in 4D: <a href="http://MURI4D.numis.northwestern.edu" rel="noreferrer" target="_blank">MURI4D.numis.northwestern.edu</a><br>
Partner of the CFW 100% program for gender equity, <a href="http://www.cfw.org/100-percent
Co-Editor" rel="noreferrer" target="_blank">www.cfw.org/100-percent<br>
Co-Editor</a>, Acta Cryst A<br>
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</div></div></blockquote></div><br></div>