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<p class="MsoNormal"><span lang="EN-US">Dear QE users,</span></p>
<p class="MsoNormal"><span lang="EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US">I want to try a MD simulation in pw.x (Born Oppenheimer) for a 2d material. And I have learned from a QE tutorial video (<a href="https://www.youtube.com/watch?v=jhhi7xbq3Jc">https://www.youtube.com/watch?v=jhhi7xbq3Jc</a>).</span></p>
<p class="MsoNormal"><span lang="EN-US">However, I found that my calculation can not converge after 100 iterations, the estimated scf accuracy is very large, more than 50 Ry. I am very apricated giving me some suggestions. My input file is as follows:</span></p>
<p class="MsoNormal"><span lang="EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US">&CONTROL</span></p>
<p class="MsoNormal"><span lang="EN-US"> calculation='md',</span></p>
<p class="MsoNormal"><span lang="EN-US"> prefix='md',</span></p>
<p class="MsoNormal"><span lang="EN-US"> restart_mode='from_scratch',</span></p>
<p class="MsoNormal"><span lang="EN-US"> dt= 20 ,</span></p>
<p class="MsoNormal"><span lang="EN-US"> nstep = 5000 ,</span></p>
<p class="MsoNormal"><span lang="EN-US">/</span></p>
<p class="MsoNormal"><span lang="EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US">&SYSTEM</span></p>
<p class="MsoNormal"><span lang="EN-US"> ibrav=14,</span></p>
<p class="MsoNormal"><span lang="EN-US"> celldm(1)=24.5341253026d0, celldm(2)=1.8996834298d0, celldm(3)=1.5404878725d0,</span></p>
<p class="MsoNormal"><span lang="EN-US"> celldm(4)=0.0000000000d0, celldm(5)=0.0000000000d0, celldm(6)=0.1486569005d0,</span></p>
<p class="MsoNormal"><span lang="EN-US"> nat=116,</span></p>
<p class="MsoNormal"><span lang="EN-US"> ntyp=3,</span></p>
<p class="MsoNormal"><span lang="EN-US"> ecutwfc=60,</span></p>
<p class="MsoNormal"><span lang="EN-US"> ecutrho=600,</span></p>
<p class="MsoNormal"><span lang="EN-US"> input_dft='PBE',</span></p>
<p class="MsoNormal"><span lang="EN-US"> nosym=.true. ,</span></p>
<p class="MsoNormal"><span lang="EN-US">/</span></p>
<p class="MsoNormal"><span lang="EN-US">&ELECTRONS</span></p>
<p class="MsoNormal"><span lang="EN-US"> conv_thr=1d-07,</span></p>
<p class="MsoNormal"><span lang="EN-US">/</span></p>
<p class="MsoNormal"><span lang="EN-US">&IONS</span></p>
<p class="MsoNormal"><span lang="EN-US"> pot_extrapolation='second-order'</span></p>
<p class="MsoNormal"><span lang="EN-US"> wfc_extrapolation='second-order'</span></p>
<p class="MsoNormal"><span lang="EN-US"> ion_temperature='initial'</span></p>
<p class="MsoNormal"><span lang="EN-US"> tempw=300</span></p>
<p class="MsoNormal"><span lang="EN-US">/</span></p>
<p class="MsoNormal"><span lang="EN-US">&cell</span></p>
<p class="MsoNormal"><span lang="EN-US">/</span></p>
<p class="MsoNormal"><span lang="EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US">ATOMIC_SPECIES</span></p>
<p class="MsoNormal"><span lang="EN-US"> C 12.010700d0 C.pbe-n-kjpaw_psl.1.0.0.UPF</span></p>
<p class="MsoNormal"><span lang="EN-US"> N 14.006700d0 N.pbe-n-kjpaw_psl.1.0.0.UPF</span></p>
<p class="MsoNormal"><span lang="EN-US"> V 50.941500d0 V.pbe-spnl-kjpaw_psl.1.0.0.UPF</span></p>
<p class="MsoNormal"><span lang="EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US">ATOMIC_POSITIONS {crystal}</span></p>
<p class="MsoNormal"><span lang="EN-US">C 0.1188745949 0.1669659460 0.5019107827</span></p>
<p class="MsoNormal"><span lang="EN-US">C 0.1188435877 0.6669756299 0.5016529024</span></p>
<p class="MsoNormal"><span lang="EN-US">C 0.3879810193 0.0846467015 0.4893013629</span></p>
<p class="MsoNormal"><span lang="EN-US">C 0.3879558605 0.5846470766 0.4892226985</span></p>
<p class="MsoNormal"><span lang="EN-US">C 0.3946566800 0.1820103746 0.5003566534</span></p>
<p class="MsoNormal"><span lang="EN-US">C 0.3946283036 0.6820234187 0.5002495164</span></p>
<p class="MsoNormal"><span lang="EN-US">C 0.1174185048 0.0674605306 0.4866290610</span></p>
<p class="MsoNormal"><span lang="EN-US">C 0.1173941780 0.5674602383 0.4864865228</span></p>
<p class="MsoNormal"><span lang="EN-US">C 0.0604385514 0.1215265607 0.4913642930</span></p>
<p class="MsoNormal"><span lang="EN-US">C 0.0604135665 0.6215362814 0.4911113692</span></p>
<p class="MsoNormal"><span lang="EN-US">C 0.4490306881 0.1292217386 0.4910145411</span></p>
<p class="MsoNormal"><span lang="EN-US">C 0.4490004089 0.6292253300 0.4909693678</span></p>
<p class="MsoNormal"><span lang="EN-US">C 0.0581440450 0.2198715525 0.5043511107</span></p>
<p class="MsoNormal"><span lang="EN-US">C 0.0581163795 0.7198803737 0.5041573637</span></p>
<p class="MsoNormal"><span lang="EN-US">C 0.4456182873 0.0329239254 0.4851560388</span></p>
<p class="MsoNormal"><span lang="EN-US">C 0.4455982047 0.5329235890 0.4850434513</span></p>
<p class="MsoNormal"><span lang="EN-US">C 0.2754884573 0.0981899671 0.4923488698</span></p>
<p class="MsoNormal"><span lang="EN-US">C 0.2754610299 0.5981942911 0.4922465091</span></p>
<p class="MsoNormal"><span lang="EN-US">C 0.2299747271 0.1531834988 0.5047864781</span></p>
<p class="MsoNormal"><span lang="EN-US">C 0.2299364273 0.6532060806 0.5045659764</span></p>
<p class="MsoNormal"><span lang="EN-US">N 0.2927314167 0.1930698478 0.5177990106</span></p>
<p class="MsoNormal"><span lang="EN-US">N 0.2926640422 0.6931037135 0.5175907242</span></p>
<p class="MsoNormal"><span lang="EN-US">N 0.2196935127 0.0566294939 0.4845878345</span></p>
<p class="MsoNormal"><span lang="EN-US">N 0.2196761104 0.5566184271 0.4845942783</span></p>
<p class="MsoNormal"><span lang="EN-US">N 0.0566635969 0.0244809920 0.4843710601</span></p>
<p class="MsoNormal"><span lang="EN-US">N 0.0566417121 0.5244851187 0.4842305023</span></p>
<p class="MsoNormal"><span lang="EN-US">N 0.4498948980 0.2258484364 0.4956450476</span></p>
<p class="MsoNormal"><span lang="EN-US">N 0.4498738810 0.7258638766 0.4955470864</span></p>
<p class="MsoNormal"><span lang="EN-US">C 0.1143808163 0.4157578100 0.4945143485</span></p>
<p class="MsoNormal"><span lang="EN-US">C 0.1143792516 0.9157480408 0.4946361228</span></p>
<p class="MsoNormal"><span lang="EN-US">C 0.3828377366 0.3354229963 0.5068224311</span></p>
<p class="MsoNormal"><span lang="EN-US">C 0.3828265758 0.8354243853 0.5068436485</span></p>
<p class="MsoNormal"><span lang="EN-US">C 0.3855183391 0.4331287053 0.4894509878</span></p>
<p class="MsoNormal"><span lang="EN-US">C 0.3855084937 0.9331365503 0.4895556146</span></p>
<p class="MsoNormal"><span lang="EN-US">C 0.1078695130 0.3184129415 0.5187884160</span></p>
<p class="MsoNormal"><span lang="EN-US">C 0.1078686324 0.8183895032 0.5188679378</span></p>
<p class="MsoNormal"><span lang="EN-US">C 0.0544677824 0.3705211711 0.5025701034</span></p>
<p class="MsoNormal"><span lang="EN-US">C 0.0544805395 0.8705014205 0.5026485996</span></p>
<p class="MsoNormal"><span lang="EN-US">C 0.4426763487 0.3790922442 0.4979893919</span></p>
<p class="MsoNormal"><span lang="EN-US">C 0.4426648398 0.8790935075 0.4980084955</span></p>
<p class="MsoNormal"><span lang="EN-US">C 0.0567113368 0.4673666876 0.4871864159</span></p>
<p class="MsoNormal"><span lang="EN-US">C 0.0567284187 0.9673573160 0.4873034876</span></p>
<p class="MsoNormal"><span lang="EN-US">C 0.4355777089 0.2810813642 0.5291580719</span></p>
<p class="MsoNormal"><span lang="EN-US">C 0.4355914709 0.7810790109 0.5291209803</span></p>
<p class="MsoNormal"><span lang="EN-US">C 0.2727067710 0.3489897326 0.5084524272</span></p>
<p class="MsoNormal"><span lang="EN-US">C 0.2726984076 0.8489846706 0.5085578614</span></p>
<p class="MsoNormal"><span lang="EN-US">C 0.2263450434 0.4034574059 0.4948168004</span></p>
<p class="MsoNormal"><span lang="EN-US">C 0.2263389068 0.9034531846 0.4949504670</span></p>
<p class="MsoNormal"><span lang="EN-US">N 0.2835046193 0.4441899150 0.4854685257</span></p>
<p class="MsoNormal"><span lang="EN-US">N 0.2834853189 0.9441985461 0.4856511951</span></p>
<p class="MsoNormal"><span lang="EN-US">N 0.2127730758 0.3095055223 0.5286363468</span></p>
<p class="MsoNormal"><span lang="EN-US">N 0.2127688713 0.8095035076 0.5287768028</span></p>
<p class="MsoNormal"><span lang="EN-US">N 0.0518690294 0.2744390979 0.5296884517</span></p>
<p class="MsoNormal"><span lang="EN-US">N 0.0518658841 0.7744001586 0.5296489876</span></p>
<p class="MsoNormal"><span lang="EN-US">N 0.4460508525 0.4759752041 0.4865358517</span></p>
<p class="MsoNormal"><span lang="EN-US">N 0.4460527595 0.9759785926 0.4866752271</span></p>
<p class="MsoNormal"><span lang="EN-US">C 0.6188510779 0.1669646934 0.5016143332</span></p>
<p class="MsoNormal"><span lang="EN-US">C 0.6188159326 0.6669706238 0.5015522682</span></p>
<p class="MsoNormal"><span lang="EN-US">C 0.8879592880 0.0846193372 0.4896620577</span></p>
<p class="MsoNormal"><span lang="EN-US">C 0.8879406266 0.5846334832 0.4896227069</span></p>
<p class="MsoNormal"><span lang="EN-US">C 0.8946226929 0.1819711567 0.5008997970</span></p>
<p class="MsoNormal"><span lang="EN-US">C 0.8946014253 0.6819908866 0.5007303265</span></p>
<p class="MsoNormal"><span lang="EN-US">C 0.6174145567 0.0674591458 0.4862548302</span></p>
<p class="MsoNormal"><span lang="EN-US">C 0.6173989302 0.5674626621 0.4861964897</span></p>
<p class="MsoNormal"><span lang="EN-US">C 0.5604569275 0.1215381659 0.4908587846</span></p>
<p class="MsoNormal"><span lang="EN-US">C 0.5604251503 0.6215385543 0.4908162241</span></p>
<p class="MsoNormal"><span lang="EN-US">C 0.9490218586 0.1291864947 0.4915906390</span></p>
<p class="MsoNormal"><span lang="EN-US">C 0.9489940595 0.6292030473 0.4914204246</span></p>
<p class="MsoNormal"><span lang="EN-US">C 0.5581602941 0.2198718277 0.5040222223</span></p>
<p class="MsoNormal"><span lang="EN-US">C 0.5581344758 0.7198798417 0.5039248954</span></p>
<p class="MsoNormal"><span lang="EN-US">C 0.9456217609 0.0329127540 0.4854998850</span></p>
<p class="MsoNormal"><span lang="EN-US">C 0.9455999940 0.5329233898 0.4854509750</span></p>
<p class="MsoNormal"><span lang="EN-US">C 0.7754601103 0.0981636780 0.4924503125</span></p>
<p class="MsoNormal"><span lang="EN-US">C 0.7754328932 0.5981806855 0.4924360797</span></p>
<p class="MsoNormal"><span lang="EN-US">C 0.7299137833 0.1531583136 0.5048536151</span></p>
<p class="MsoNormal"><span lang="EN-US">C 0.7298782089 0.6531783181 0.5047976999</span></p>
<p class="MsoNormal"><span lang="EN-US">N 0.7926168132 0.1930211409 0.5181611096</span></p>
<p class="MsoNormal"><span lang="EN-US">N 0.7926090565 0.6930441089 0.5180432387</span></p>
<p class="MsoNormal"><span lang="EN-US">N 0.7197060374 0.0566095421 0.4844691765</span></p>
<p class="MsoNormal"><span lang="EN-US">N 0.7196856065 0.5566258783 0.4844331060</span></p>
<p class="MsoNormal"><span lang="EN-US">N 0.5566604445 0.0244813977 0.4838826718</span></p>
<p class="MsoNormal"><span lang="EN-US">N 0.5566466033 0.5244831974 0.4837739603</span></p>
<p class="MsoNormal"><span lang="EN-US">N 0.9498606926 0.2258073606 0.4961404924</span></p>
<p class="MsoNormal"><span lang="EN-US">N 0.9498299640 0.7258289730 0.4959614683</span></p>
<p class="MsoNormal"><span lang="EN-US">C 0.6143621162 0.4157565811 0.4944619069</span></p>
<p class="MsoNormal"><span lang="EN-US">C 0.6143749635 0.9157516246 0.4944796507</span></p>
<p class="MsoNormal"><span lang="EN-US">C 0.8828322255 0.3354327584 0.5069767688</span></p>
<p class="MsoNormal"><span lang="EN-US">C 0.8828425099 0.8354276909 0.5069574744</span></p>
<p class="MsoNormal"><span lang="EN-US">C 0.8855066524 0.4331391792 0.4896079081</span></p>
<p class="MsoNormal"><span lang="EN-US">C 0.8855338195 0.9331218417 0.4895426479</span></p>
<p class="MsoNormal"><span lang="EN-US">C 0.6078434493 0.3183949326 0.5187686341</span></p>
<p class="MsoNormal"><span lang="EN-US">C 0.6078401723 0.8183919437 0.5187449109</span></p>
<p class="MsoNormal"><span lang="EN-US">C 0.5544602674 0.3705132265 0.5025379688</span></p>
<p class="MsoNormal"><span lang="EN-US">C 0.5544514494 0.8705117722 0.5025405283</span></p>
<p class="MsoNormal"><span lang="EN-US">C 0.9426746750 0.3791022301 0.4980902646</span></p>
<p class="MsoNormal"><span lang="EN-US">C 0.9426961188 0.8790873131 0.4980777910</span></p>
<p class="MsoNormal"><span lang="EN-US">C 0.5567136020 0.4673619380 0.4869742419</span></p>
<p class="MsoNormal"><span lang="EN-US">C 0.5567205298 0.9673607528 0.4870876990</span></p>
<p class="MsoNormal"><span lang="EN-US">C 0.9355948349 0.2811298063 0.5294181506</span></p>
<p class="MsoNormal"><span lang="EN-US">C 0.9355806317 0.7811063182 0.5293736180</span></p>
<p class="MsoNormal"><span lang="EN-US">C 0.7726876673 0.3489873001 0.5085721983</span></p>
<p class="MsoNormal"><span lang="EN-US">C 0.7727005685 0.8489864049 0.5085413113</span></p>
<p class="MsoNormal"><span lang="EN-US">C 0.7263297736 0.4034544611 0.4949111441</span></p>
<p class="MsoNormal"><span lang="EN-US">C 0.7263477455 0.9034424025 0.4948309547</span></p>
<p class="MsoNormal"><span lang="EN-US">N 0.7834871931 0.4441976253 0.4856411276</span></p>
<p class="MsoNormal"><span lang="EN-US">N 0.7835213377 0.9441736390 0.4854913207</span></p>
<p class="MsoNormal"><span lang="EN-US">N 0.7127422293 0.3094802731 0.5286822758</span></p>
<p class="MsoNormal"><span lang="EN-US">N 0.7127393604 0.8094936924 0.5286782911</span></p>
<p class="MsoNormal"><span lang="EN-US">N 0.5518496227 0.2743943704 0.5295277155</span></p>
<p class="MsoNormal"><span lang="EN-US">N 0.5518558981 0.7743858420 0.5294787845</span></p>
<p class="MsoNormal"><span lang="EN-US">N 0.9460483737 0.4759782428 0.4867439460</span></p>
<p class="MsoNormal"><span lang="EN-US">N 0.9460674120 0.9759678143 0.4867643065</span></p>
<p class="MsoNormal"><span lang="EN-US">V 0.2963109073 0.2535870665 0.5835508506</span></p>
<p class="MsoNormal"><span lang="EN-US">V 0.2964807496 0.7535181708 0.5834838693</span></p>
<p class="MsoNormal"><span lang="EN-US">V 0.7962307587 0.7536180279 0.5836978239</span></p>
<p class="MsoNormal"><span lang="EN-US">V 0.7961515159 0.2536333621 0.5837992342</span></p>
<p class="MsoNormal"><span lang="EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US">K_POINTS {automatic}</span></p>
<p class="MsoNormal"><span lang="EN-US"> 1 1 1 0 0 0</span></p>
<p class="MsoNormal"><span lang="EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US">Thanks!<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US">Best regards,<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US">LIANG Xiongyi<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US">Postdoctoral Fellow<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US">City University of Hong Kong<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US"><o:p> </o:p></span></p>
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