<div dir="ltr"><div class="gmail_default" style="font-family:verdana,sans-serif;color:#000000">The message describes the mistake you made. You are optimizing positions with MSR1a, and your RMTs are too large. When they touch, if the distances are too large then MSR1a will crash. You need to reduce the RMTs, for instance use 1.9 for Mo and 1.6 for O.</div><div class="gmail_default" style="font-family:verdana,sans-serif;color:#000000"><br></div><div class="gmail_default" style="font-family:verdana,sans-serif;color:#000000">Note: there may be other contributing factors, e.g. functional, lattice parameter wrong....</div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Thu, Mar 2, 2023 at 3:59 PM Tim Williams via Wien <<a href="mailto:wien@zeus.theochem.tuwien.ac.at">wien@zeus.theochem.tuwien.ac.at</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div style="overflow-wrap: break-word;">Greetings,<div><br></div><div>I am trying to calculate ELNES from the published Mn3O4 structure. I removed the symmetry as I want to add core hole later. The SCF terminates with an error (in this case at cycle 70, although the number of cycles seems to be variable). Despite setting Energy 0.1 Ry as the convergence criterion (or 0.001 or whatever) the SCF doesn’t converge and generates the MIXER error every time. At cycle 70--</div><div><br></div><div><div>:ENERGY convergence: 1 <b>0.1 .0000253950000000</b></div><div>:CHARGE convergence: 0 0.0000 .0962041</div></div><div><div><br></div><div><b>'MIXER' - No feasible step small enough, check RMT and model</b></div></div><div><br></div><div>Is this a) structure problem (it’s a reputable published structure: 28 atoms, RMT’s 1.93 and 1.66 bohr), b) Wien2K parameter (input) problem c) my PC & installation problem… ?</div><div><br></div><div>Ideas greatly welcomed!</div><div><br></div><div>Cheers,</div><div><br></div><div>Tim.</div><div><br></div><div><br></div><div><div>Calculating mn3o4nosym in /home/mcem-admin/wien2k/Data/mn3o4nosym</div><div>on MU0019202 with PID 469477</div><div>using WIEN2k_23.1 (Release 1/2/2022) in /home/mcem-admin/wien2k</div><div>mn3o4nosym.inM and .minrestart have been created by pairhess</div><div><br></div><div><br></div><div> start <span style="white-space:pre-wrap"> </span>(Thu 02 Mar 2023 14:37:55 AEDT) with lapw0 (999/999 to go)</div><div><br></div><div> cycle 1 <span style="white-space:pre-wrap"> </span>(Thu 02 Mar 2023 14:37:55 AEDT) <span style="white-space:pre-wrap"> </span>(999/999 to go)</div><div><br></div><div>> lapw0 <span style="white-space:pre-wrap"> </span>(14:37:55) 35.350u 4.070s 0:09.86 399.7%<span style="white-space:pre-wrap"> </span>0+0k 0+58128io 0pf+0w</div><div>> lapw1 -c <span style="white-space:pre-wrap"> </span>(14:38:05) 552.273u 147.319s 3:03.42 381.4%<span style="white-space:pre-wrap"> </span>0+0k 0+810808io 3pf+0w</div><div>> lapw2 -c <span style="white-space:pre-wrap"> </span>(14:41:09) 313.842u 110.237s 1:31.76 462.1%<span style="white-space:pre-wrap"> </span>0+0k 0+73448io 0pf+0w</div><div>> lcore <span style="white-space:pre-wrap"> </span>(14:42:41) 0.805u 0.044s 0:00.84 100.0%<span style="white-space:pre-wrap"> </span>0+0k 0+4792io 0pf+0w</div><div>> dstart -lcore <span style="white-space:pre-wrap"> </span>(14:42:41) 18.098u 0.201s 0:05.19 352.4%<span style="white-space:pre-wrap"> </span>0+0k 0+56736io 0pf+0w</div><div>> mixer <span style="white-space:pre-wrap"> </span>(14:42:47) 5.440u 0.572s 0:02.91 206.5%<span style="white-space:pre-wrap"> </span>0+0k 0+126416io 0pf+0w</div><div>:ENERGY convergence: 0 0.1 .4204591550000000</div><div>:CHARGE convergence: 0 0.0000 1.0197329</div><div>:STRESS convergence: 0 0.0 0 YY</div><div>ec cc fc and str_conv 0 1 0 1</div><div><br></div><div> cycle 2 <span style="white-space:pre-wrap"> </span>(Thu 02 Mar 2023 14:42:50 AEDT) <span style="white-space:pre-wrap"> </span>(998/998 to go)</div><div><br></div><div>> lapw0 <span style="white-space:pre-wrap"> </span>(14:42:50) 36.133u 3.971s 0:10.10 397.0%<span style="white-space:pre-wrap"> </span>0+0k 0+58128io 0pf+0w</div><div>> lapw1 -c <span style="white-space:pre-wrap"> </span>(14:43:00) 558.003u 146.507s 3:04.74 381.3%<span style="white-space:pre-wrap"> </span>0+0k 0+816056io 3pf+0w</div><div>> lapw2 -c <span style="white-space:pre-wrap"> </span>(14:46:05) 326.710u 111.178s 1:33.39 468.8%<span style="white-space:pre-wrap"> </span>0+0k 0+73464io 0pf+0w</div><div>> lcore <span style="white-space:pre-wrap"> </span>(14:47:38) 0.816u 0.044s 0:00.86 98.8%<span style="white-space:pre-wrap"> </span>0+0k 0+4848io 0pf+0w</div><div>> dstart -lcore <span style="white-space:pre-wrap"> </span>(14:47:39) 107.998u 0.181s 0:29.56 365.9%<span style="white-space:pre-wrap"> </span>0+0k 0+56744io 0pf+0w</div><div>> mixer <span style="white-space:pre-wrap"> </span>(14:48:09) 2.817u 0.473s 0:02.13 153.9%<span style="white-space:pre-wrap"> </span>0+0k 0+126416io 0pf+0w</div><div>:ENERGY convergence: 1 0.1 .0755014100000000</div><div>:CHARGE convergence: 0 0.0000 .4091445</div><div>:STRESS convergence: 0 0.0 0 YY</div><div>ec cc fc and str_conv 1 1 0 1</div><div><br></div><div>*****</div><div><br></div><div> cycle 69 <span style="white-space:pre-wrap"> </span>(Thu 02 Mar 2023 20:40:36 AEDT) <span style="white-space:pre-wrap"> </span>(931/931 to go)</div><div><br></div><div>> lapw0 <span style="white-space:pre-wrap"> </span>(20:40:36) 34.937u 4.024s 0:09.63 404.4%<span style="white-space:pre-wrap"> </span>0+0k 0+58128io 0pf+0w</div><div>:FORCE convergence: 0 1.0 34.0 YCO 5.66 YCO 26.2 YCO 13.7 YCO 57.3 YCO 32.3 YCO 27.0 YCO 27.5 YCO 12.4 YCO 21.5 YCO 31.2 YCO 29.7 YCO 9.43 YCO 8.70 YCO 17.4 YCO 20.7 YCO 18.6 YCO 6.37 YCO 12.1 YCO 20.9 YCO 32.7 YCO 8.52 YCO 26.3 YCO 22.9 YCO 131. ZCO 13.6 YCO 8.96 YCO 3.80 YCO</div><div>> lapw1 -c <span style="white-space:pre-wrap"> </span>(20:40:48) 561.139u 146.074s 3:05.31 381.6%<span style="white-space:pre-wrap"> </span>0+0k 0+815128io 5pf+0w</div><div>> lapw2 -c <span style="white-space:pre-wrap"> </span>(20:43:53) 331.826u 114.785s 1:34.94 470.4%<span style="white-space:pre-wrap"> </span>0+0k 0+73448io 0pf+0w</div><div>> lcore <span style="white-space:pre-wrap"> </span>(20:45:28) 0.803u 0.063s 0:00.86 100.0%<span style="white-space:pre-wrap"> </span>0+0k 0+4792io 0pf+0w</div><div>> dstart -lcore <span style="white-space:pre-wrap"> </span>(20:45:29) 109.021u 0.173s 0:29.58 369.1%<span style="white-space:pre-wrap"> </span>0+0k 0+56736io 0pf+0w</div><div>> mixer <span style="white-space:pre-wrap"> </span>(20:45:59) 5.809u 1.179s 0:03.03 230.0%<span style="white-space:pre-wrap"> </span>0+0k 0+126432io 0pf+0w</div><div>:ENERGY convergence: 1 0.1 .0000253950000000</div><div>:CHARGE convergence: 0 0.0000 .0962041</div><div>:STRESS convergence: 0 0.0 0 YY</div><div>ec cc fc and str_conv 1 1 0 1</div><div><br></div><div> cycle 70 <span style="white-space:pre-wrap"> </span>(Thu 02 Mar 2023 20:46:02 AEDT) <span style="white-space:pre-wrap"> </span>(930/930 to go)</div><div><br></div><div>> lapw0 <span style="white-space:pre-wrap"> </span>(20:46:02) 35.996u 3.924s 0:10.06 396.7%<span style="white-space:pre-wrap"> </span>0+0k 0+58128io 0pf+0w</div><div>:FORCE convergence: 0 1.0 34.0 YCO 5.66 YCO 26.2 YCO 13.7 YCO 57.3 YCO 32.3 YCO 27.0 YCO 27.5 YCO 12.4 YCO 21.5 YCO 31.2 YCO 29.7 YCO 9.43 YCO 8.70 YCO 17.4 YCO 20.7 YCO 18.6 YCO 6.37 YCO 12.1 YCO 20.9 YCO 32.7 YCO 8.52 YCO 26.3 YCO 22.9 YCO 131. ZCO 13.6 YCO 8.96 YCO 3.80 YCO</div><div>> lapw1 -c <span style="white-space:pre-wrap"> </span>(20:46:15) 561.699u 147.458s 3:05.77 381.7%<span style="white-space:pre-wrap"> </span>0+0k 0+815144io 4pf+0w</div><div>> lapw2 -c <span style="white-space:pre-wrap"> </span>(20:49:20) 332.815u 113.504s 1:34.93 470.1%<span style="white-space:pre-wrap"> </span>0+0k 0+73472io 1pf+0w</div><div>> lcore <span style="white-space:pre-wrap"> </span>(20:50:55) 0.804u 0.056s 0:00.86 98.8%<span style="white-space:pre-wrap"> </span>0+0k 0+4792io 0pf+0w</div><div>> dstart -lcore <span style="white-space:pre-wrap"> </span>(20:50:56) 17.565u 0.205s 0:05.03 353.0%<span style="white-space:pre-wrap"> </span>0+0k 0+56728io 0pf+0w</div><div>> mixer <span style="white-space:pre-wrap"> </span>(20:51:01) 6.852u 1.035s 0:02.72 289.7%<span style="white-space:pre-wrap"> </span>0+0k 0+34360io 0pf+0w</div><div><br></div><div>> stop error</div><div><br></div><div><br></div><div><br></div><div><br></div>
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<div dir="auto" style="color:rgb(0,0,0);letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;text-decoration:none"><div dir="auto" style="color:rgb(0,0,0);letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;text-decoration:none"><div style="text-align:start;text-indent:0px"><div style="text-align:start;text-indent:0px"><div style="text-align:start;text-indent:0px"><div style="text-align:start;text-indent:0px"><div style="text-align:start;text-indent:0px"><span style="border-collapse:separate;font-variant-ligatures:normal;font-variant-east-asian:normal;line-height:normal;border-spacing:0px"><div style="overflow-wrap: break-word;"><span style="border-collapse:separate;font-variant-ligatures:normal;font-variant-east-asian:normal;line-height:normal;text-align:-webkit-auto;text-indent:0px;border-spacing:0px"><div style="color:rgb(0,0,0);font-family:Courier;font-style:normal;font-variant-caps:normal;font-weight:normal;letter-spacing:normal;text-transform:none;white-space:normal;word-spacing:0px">--- <br>Dr. Tim Williams <br>Transmission Electron Microscope Manager<br><br>Monash Centre for Electron Microscopy (MCEM)<br>Monash University <br>Room 103, 10 Innovation Walk, Clayton Campus<br>Wellington Road<br>Clayton VIC 3800<br>Australia<br>T: +61 (0) 3 9902 0721 <br>M: +61 (0) 401 853 850<br>e: <a href="mailto:timothy.williams@monash.edu" target="_blank">timothy.williams@monash.edu</a></div><div style="color:rgb(0,0,0);font-family:Courier;font-style:normal;font-variant-caps:normal;font-weight:normal;letter-spacing:normal;text-transform:none;white-space:normal;word-spacing:0px"><br></div><div style="overflow-wrap: break-word;">CRICOS Provider: Monash University<br>00008C/01857J<br> <br>We acknowledge and pay respects to the Elders<br>and Traditional Owners of the land on which our<br>four Australian campuses stand.</div></span></div></span></div></div></div></div></div></div></div>
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</blockquote></div><br clear="all"><div><br></div>-- <br><div dir="ltr" class="gmail_signature"><div dir="ltr">Professor Laurence Marks<br>Department of Materials Science and Engineering<br>Northwestern University<br><a href="http://www.numis.northwestern.edu" target="_blank">https://scholar.google.com/citations?user=zmHhI9gAAAAJ&hl=en</a> <br>"Research is to see what everybody else has seen, and to think what nobody else has thought", Albert Szent-Györgyi</div></div>