<html><head><meta http-equiv="Content-Type" content="text/html; charset=utf-8"></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class="">Greetings,<div class=""><br class=""></div><div class="">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 class=""><br class=""></div><div class=""><div class="">:ENERGY convergence: 1 <b class="">0.1 .0000253950000000</b></div><div class="">:CHARGE convergence: 0 0.0000 .0962041</div></div><div class=""><div class=""><br class=""></div><div class=""><b class="">'MIXER' - No feasible step small enough, check RMT and model</b></div></div><div class=""><br class=""></div><div class="">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 class=""><br class=""></div><div class="">Ideas greatly welcomed!</div><div class=""><br class=""></div><div class="">Cheers,</div><div class=""><br class=""></div><div class="">Tim.</div><div class=""><br class=""></div><div class=""><br class=""></div><div class=""><div class="">Calculating mn3o4nosym in /home/mcem-admin/wien2k/Data/mn3o4nosym</div><div class="">on MU0019202 with PID 469477</div><div class="">using WIEN2k_23.1 (Release 1/2/2022) in /home/mcem-admin/wien2k</div><div class="">mn3o4nosym.inM and .minrestart have been created by pairhess</div><div class=""><br class=""></div><div class=""><br class=""></div><div class=""> start <span class="Apple-tab-span" style="white-space:pre"> </span>(Thu 02 Mar 2023 14:37:55 AEDT) with lapw0 (999/999 to go)</div><div class=""><br class=""></div><div class=""> cycle 1 <span class="Apple-tab-span" style="white-space:pre"> </span>(Thu 02 Mar 2023 14:37:55 AEDT) <span class="Apple-tab-span" style="white-space:pre"> </span>(999/999 to go)</div><div class=""><br class=""></div><div class="">> lapw0 <span class="Apple-tab-span" style="white-space:pre"> </span>(14:37:55) 35.350u 4.070s 0:09.86 399.7%<span class="Apple-tab-span" style="white-space:pre"> </span>0+0k 0+58128io 0pf+0w</div><div class="">> lapw1 -c <span class="Apple-tab-span" style="white-space:pre"> </span>(14:38:05) 552.273u 147.319s 3:03.42 381.4%<span class="Apple-tab-span" style="white-space:pre"> </span>0+0k 0+810808io 3pf+0w</div><div class="">> lapw2 -c <span class="Apple-tab-span" style="white-space:pre"> </span>(14:41:09) 313.842u 110.237s 1:31.76 462.1%<span class="Apple-tab-span" style="white-space:pre"> </span>0+0k 0+73448io 0pf+0w</div><div class="">> lcore <span class="Apple-tab-span" style="white-space:pre"> </span>(14:42:41) 0.805u 0.044s 0:00.84 100.0%<span class="Apple-tab-span" style="white-space:pre"> </span>0+0k 0+4792io 0pf+0w</div><div class="">> dstart -lcore <span class="Apple-tab-span" style="white-space:pre"> </span>(14:42:41) 18.098u 0.201s 0:05.19 352.4%<span class="Apple-tab-span" style="white-space:pre"> </span>0+0k 0+56736io 0pf+0w</div><div class="">> mixer <span class="Apple-tab-span" style="white-space:pre"> </span>(14:42:47) 5.440u 0.572s 0:02.91 206.5%<span class="Apple-tab-span" style="white-space:pre"> </span>0+0k 0+126416io 0pf+0w</div><div class="">:ENERGY convergence: 0 0.1 .4204591550000000</div><div class="">:CHARGE convergence: 0 0.0000 1.0197329</div><div class="">:STRESS convergence: 0 0.0 0 YY</div><div class="">ec cc fc and str_conv 0 1 0 1</div><div class=""><br class=""></div><div class=""> cycle 2 <span class="Apple-tab-span" style="white-space:pre"> </span>(Thu 02 Mar 2023 14:42:50 AEDT) <span class="Apple-tab-span" style="white-space:pre"> </span>(998/998 to go)</div><div class=""><br class=""></div><div class="">> lapw0 <span class="Apple-tab-span" style="white-space:pre"> </span>(14:42:50) 36.133u 3.971s 0:10.10 397.0%<span class="Apple-tab-span" style="white-space:pre"> </span>0+0k 0+58128io 0pf+0w</div><div class="">> lapw1 -c <span class="Apple-tab-span" style="white-space:pre"> </span>(14:43:00) 558.003u 146.507s 3:04.74 381.3%<span class="Apple-tab-span" style="white-space:pre"> </span>0+0k 0+816056io 3pf+0w</div><div class="">> lapw2 -c <span class="Apple-tab-span" style="white-space:pre"> </span>(14:46:05) 326.710u 111.178s 1:33.39 468.8%<span class="Apple-tab-span" style="white-space:pre"> </span>0+0k 0+73464io 0pf+0w</div><div class="">> lcore <span class="Apple-tab-span" style="white-space:pre"> </span>(14:47:38) 0.816u 0.044s 0:00.86 98.8%<span class="Apple-tab-span" style="white-space:pre"> </span>0+0k 0+4848io 0pf+0w</div><div class="">> dstart -lcore <span class="Apple-tab-span" style="white-space:pre"> </span>(14:47:39) 107.998u 0.181s 0:29.56 365.9%<span class="Apple-tab-span" style="white-space:pre"> </span>0+0k 0+56744io 0pf+0w</div><div class="">> mixer <span class="Apple-tab-span" style="white-space:pre"> </span>(14:48:09) 2.817u 0.473s 0:02.13 153.9%<span class="Apple-tab-span" style="white-space:pre"> </span>0+0k 0+126416io 0pf+0w</div><div class="">:ENERGY convergence: 1 0.1 .0755014100000000</div><div class="">:CHARGE convergence: 0 0.0000 .4091445</div><div class="">:STRESS convergence: 0 0.0 0 YY</div><div class="">ec cc fc and str_conv 1 1 0 1</div><div class=""><br class=""></div><div class="">*****</div><div class=""><br class=""></div><div class=""> cycle 69 <span class="Apple-tab-span" style="white-space:pre"> </span>(Thu 02 Mar 2023 20:40:36 AEDT) <span class="Apple-tab-span" style="white-space:pre"> </span>(931/931 to go)</div><div class=""><br class=""></div><div class="">> lapw0 <span class="Apple-tab-span" style="white-space:pre"> </span>(20:40:36) 34.937u 4.024s 0:09.63 404.4%<span class="Apple-tab-span" style="white-space:pre"> </span>0+0k 0+58128io 0pf+0w</div><div class="">: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 class="">> lapw1 -c <span class="Apple-tab-span" style="white-space:pre"> </span>(20:40:48) 561.139u 146.074s 3:05.31 381.6%<span class="Apple-tab-span" style="white-space:pre"> </span>0+0k 0+815128io 5pf+0w</div><div class="">> lapw2 -c <span class="Apple-tab-span" style="white-space:pre"> </span>(20:43:53) 331.826u 114.785s 1:34.94 470.4%<span class="Apple-tab-span" style="white-space:pre"> </span>0+0k 0+73448io 0pf+0w</div><div class="">> lcore <span class="Apple-tab-span" style="white-space:pre"> </span>(20:45:28) 0.803u 0.063s 0:00.86 100.0%<span class="Apple-tab-span" style="white-space:pre"> </span>0+0k 0+4792io 0pf+0w</div><div class="">> dstart -lcore <span class="Apple-tab-span" style="white-space:pre"> </span>(20:45:29) 109.021u 0.173s 0:29.58 369.1%<span class="Apple-tab-span" style="white-space:pre"> </span>0+0k 0+56736io 0pf+0w</div><div class="">> mixer <span class="Apple-tab-span" style="white-space:pre"> </span>(20:45:59) 5.809u 1.179s 0:03.03 230.0%<span class="Apple-tab-span" style="white-space:pre"> </span>0+0k 0+126432io 0pf+0w</div><div class="">:ENERGY convergence: 1 0.1 .0000253950000000</div><div class="">:CHARGE convergence: 0 0.0000 .0962041</div><div class="">:STRESS convergence: 0 0.0 0 YY</div><div class="">ec cc fc and str_conv 1 1 0 1</div><div class=""><br class=""></div><div class=""> cycle 70 <span class="Apple-tab-span" style="white-space:pre"> </span>(Thu 02 Mar 2023 20:46:02 AEDT) <span class="Apple-tab-span" style="white-space:pre"> </span>(930/930 to go)</div><div class=""><br class=""></div><div class="">> lapw0 <span class="Apple-tab-span" style="white-space:pre"> </span>(20:46:02) 35.996u 3.924s 0:10.06 396.7%<span class="Apple-tab-span" style="white-space:pre"> </span>0+0k 0+58128io 0pf+0w</div><div class="">: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 class="">> lapw1 -c <span class="Apple-tab-span" style="white-space:pre"> </span>(20:46:15) 561.699u 147.458s 3:05.77 381.7%<span class="Apple-tab-span" style="white-space:pre"> </span>0+0k 0+815144io 4pf+0w</div><div class="">> lapw2 -c <span class="Apple-tab-span" style="white-space:pre"> </span>(20:49:20) 332.815u 113.504s 1:34.93 470.1%<span class="Apple-tab-span" style="white-space:pre"> </span>0+0k 0+73472io 1pf+0w</div><div class="">> lcore <span class="Apple-tab-span" style="white-space:pre"> </span>(20:50:55) 0.804u 0.056s 0:00.86 98.8%<span class="Apple-tab-span" style="white-space:pre"> </span>0+0k 0+4792io 0pf+0w</div><div class="">> dstart -lcore <span class="Apple-tab-span" style="white-space:pre"> </span>(20:50:56) 17.565u 0.205s 0:05.03 353.0%<span class="Apple-tab-span" style="white-space:pre"> </span>0+0k 0+56728io 0pf+0w</div><div class="">> mixer <span class="Apple-tab-span" style="white-space:pre"> </span>(20:51:01) 6.852u 1.035s 0:02.72 289.7%<span class="Apple-tab-span" style="white-space:pre"> </span>0+0k 0+34360io 0pf+0w</div><div class=""><br class=""></div><div class="">> stop error</div><div class=""><br class=""></div><div class=""><br class=""></div><div class=""><br class=""></div><div class=""><br class=""></div>
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<div dir="auto" style="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0); letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class=""><div dir="auto" style="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0); letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class=""><div style="text-align: start; text-indent: 0px; word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class=""><div style="text-align: start; text-indent: 0px; word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class=""><div style="text-align: start; text-indent: 0px; word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class=""><div style="text-align: start; text-indent: 0px; word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class=""><div style="text-align: start; text-indent: 0px; word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class=""><span class="Apple-style-span" style="border-collapse: separate; font-variant-ligatures: normal; font-variant-east-asian: normal; font-variant-position: normal; line-height: normal; border-spacing: 0px;"><div style="word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class=""><span class="Apple-style-span" style="border-collapse: separate; font-variant-ligatures: normal; font-variant-east-asian: normal; font-variant-position: normal; line-height: normal; orphans: 2; text-align: -webkit-auto; text-indent: 0px; widows: 2; 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; -webkit-text-decorations-in-effect: none; -webkit-text-stroke-width: 0px; word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class="">--- <br class="">Dr. Tim Williams <br class="">Transmission Electron Microscope Manager<br class=""><br class="">Monash Centre for Electron Microscopy (MCEM)<br class="">Monash University <br class="">Room 103, 10 Innovation Walk, Clayton Campus<br class="">Wellington Road<br class="">Clayton VIC 3800<br class="">Australia<br class="">T: +61 (0) 3 9902 0721 <br class="">M: +61 (0) 401 853 850<br class="">e: <a href="mailto:timothy.williams@monash.edu" class="">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; -webkit-text-decorations-in-effect: none; -webkit-text-stroke-width: 0px; word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class=""><br class=""></div><div style="word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class="">CRICOS Provider: Monash University<br class="">00008C/01857J<br class=""> <br class="">We acknowledge and pay respects to the Elders<br class="">and Traditional Owners of the land on which our<br class="">four Australian campuses stand.</div></span></div></span></div></div></div></div></div></div></div>
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