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<div><br></div><div dir="ltr" data-setdir="false">Dear Sir,</div><div dir="ltr" data-setdir="false"><br></div><div dir="ltr" data-setdir="false">Does this help?</div><div dir="ltr" data-setdir="false"><br></div><div dir="ltr" data-setdir="false"><a href="https://www.mail-archive.com/users@lists.quantum-espresso.org/msg39877.html" rel="nofollow" target="_blank" class="enhancr_card_8814534763">[QE-users] Error in seqopn</a><br></div><div><br></div><div id="ydpb34a9863enhancr_card_8814534763" class="ydpb34a9863yahoo-link-enhancr-card ydpb34a9863ymail-preserve-class ydpb34a9863ymail-preserve-style" style="max-width:400px;font-family:YahooSans VF, YahooSans, Helvetica Neue, Segoe UI, Helvetica, Arial, sans-serif" data-url="https://www.mail-archive.com/users@lists.quantum-espresso.org/msg39877.html" data-type="YENHANCER" data-size="MEDIUM" contenteditable="false"><a href="https://www.mail-archive.com/users@lists.quantum-espresso.org/msg39877.html" style="text-decoration:none !important;color:#000 !important" class="ydpb34a9863yahoo-enhancr-cardlink" rel="nofollow" target="_blank"><table border="0" class="ydpb34a9863card-wrapper ydpb34a9863yahoo-ignore-table" cellpadding="0" cellspacing="0" style="max-width:400px"><tbody><tr><td width="400"><table border="0" class="ydpb34a9863card ydpb34a9863yahoo-ignore-table" cellpadding="0" cellspacing="0" width="100%" style="max-width:400px;border-width:1px;border-style:solid;border-color:rgb(224, 228, 233);border-radius:2px"><tbody><tr><td class="ydpb34a9863card-primary-image-cell" background="https://s.yimg.com/lo/api/res/1.2/S3dS6SXkBJpUOnPBCo7RFQ--~A/Zmk9ZmlsbDt3PTQwMDtoPTIwMDthcHBpZD1pZXh0cmFjdA--/https://www.mail-archive.com/logo.png.cf.jpg" bgcolor="#000000" valign="top" height="175" style="background-color: rgb(0, 0, 0); background-size: cover; position: relative; border-radius: 2px 2px 0px 0px; min-height: 175px;"><!--[if gte mso 9]><v:rect fill="true" stroke="false" style="width:396px;height:175px;position:absolute;top:0;left:0;"><v:fill type="frame" color="#000000" src="https://s.yimg.com/lo/api/res/1.2/S3dS6SXkBJpUOnPBCo7RFQ--~A/Zmk9ZmlsbDt3PTQwMDtoPTIwMDthcHBpZD1pZXh0cmFjdA--/https://www.mail-archive.com/logo.png.cf.jpg"/></v:rect><![endif]--><table border="0" class="ydpb34a9863card-overlay-container-table ydpb34a9863yahoo-ignore-table" cellpadding="0" cellspacing="0" style="width:100%"><tbody><tr><td class="ydpb34a9863card-overlay-cell" background="https://s.yimg.com/cv/ae/nq/storm/assets/enhancrV21/1/enhancr_gradient-400x175.png" bgcolor="transparent" valign="top" style="background-color: transparent; border-radius: 2px 2px 0px 0px; min-height: 175px;"><!--[if gte mso 9]><v:rect fill="true" stroke="false" style="width:396px;height:175px;position:absolute;top:-18px;left:0;"><v:fill type="pattern" color="#000000" src="https://s.yimg.com/cv/ae/nq/storm/assets/enhancrV21/1/enhancr_gradient-400x175.png"/><v:textbox inset="0,0,20px,0"><![endif]--><table border="0" class="ydpb34a9863yahoo-ignore-table" height="175" style="width: 100%; min-height: 175px;"><tbody><tr><td class="ydpb34a9863card-richInfo2" style="text-align:left;padding:15px 0 0 15px;vertical-align:top"></td><td class="ydpb34a9863card-actions" style="text-align:right;padding:15px 15px 0 0;vertical-align:top"><div class="ydpb34a9863card-share-container"></div></td></tr></tbody></table><!--[if gte mso 9]></v:textbox></v:rect><![endif]--></td></tr></tbody></table></td></tr><tr><td><table border="0" align="center" class="ydpb34a9863card-info ydpb34a9863yahoo-ignore-table" cellpadding="0" cellspacing="0" style="background:#fff;position:relative;z-index:2;width:100%;max-width:400px;border-radius:0 0 2px 2px;border-top:1px solid rgb(224, 228, 233)"><tbody><tr><td style="background-color:#ffffff;padding:16px 0 16px 12px;vertical-align:top;border-radius:0 0 0 2px"></td><td style="vertical-align:middle;padding:12px 24px 16px 12px;width:99%;font-family:YahooSans VF, YahooSans, Helvetica Neue, Segoe UI, Helvetica, Arial, sans-serif;border-radius:0 0 2px 0"><h2 class="ydpb34a9863card-title" style="font-size: 14px; line-height: 19px; margin: 0px 0px 6px; font-family: YahooSans VF, YahooSans, Helvetica Neue, Segoe UI, Helvetica, Arial, sans-serif; color: rgb(29, 34, 40); max-width: 314px;">[QE-users] Error in seqopn</h2><p class="ydpb34a9863card-description" style="font-size: 12px; line-height: 16px; margin: 0px; color: rgb(151, 158, 168);"></p></td></tr></tbody></table></td></tr></tbody></table></td></tr></tbody></table></a></div><div><br></div><div><div><div dir="ltr">Sincerely,</div><div><br clear="none"></div><div dir="ltr">National Yang Ming Chiao Tung University<br clear="none"></div><div dir="ltr">HY Lu</div><div><br clear="none" style="font-family: Helvetica Neue, Helvetica, Arial, sans-serif;"></div></div><br></div><div dir="ltr" data-setdir="false"><br></div><div dir="ltr" data-setdir="false"><br></div><div dir="ltr" data-setdir="false"><br></div>
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在 2023年10月27日 星期五 下午09:47:18 [GMT+8]， Akhil g.nair via users<users@lists.quantum-espresso.org> 寫道：
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<div><div id="ydpdb2808aeyiv5216633737"><div><div style="font-family:Helvetica Neue, Helvetica, Arial, sans-serif;font-size:13px;" class="ydpdb2808aeyiv5216633737yahoo-style-wrap"><div dir="ltr"><span> Dear Sir/Madam,</span></div><div dir="ltr"><br></div><div dir="ltr">After the successful completion of the bfgs cycle, when pw.x starts it '<span>Final scf calculation at the relaxed structure', the following error is showing up:</span></div><div dir="ltr"><br></div><div dir="ltr">"<br><div><div><br></div><div> bfgs converged in 19 scf cycles and 18 bfgs steps</div><div> (criteria: energy < 1.0E-04 Ry, force < 1.0E-03 Ry/Bohr)</div><div><br></div><div> End of BFGS Geometry Optimization</div><div><br></div><div> Final energy = -15360.4506196575 Ry</div><div><br></div><div> File ./pwscf.bfgs deleted, as requested</div><div>Begin final coordinates</div><div><br></div><div>ATOMIC_POSITIONS (crystal)</div><div>Cr 0.0800729643 0.3294516559 0.0000375232</div><div>Fe 0.4179909883 0.1667631488 -0.0007701220</div><div>Fe 0.0851576113 0.1641479132 0.2511282491</div><div>Fe 0.4175974058 0.3312363020 0.2510949024</div><div>Fe 0.1679405643 0.0831144435 -0.0003351133</div><div>Fe 0.3340035119 0.4166234336 0.0010955160</div><div>Fe 0.3338359655 0.0827299480 0.2495586151</div><div>Fe 0.1642625655 0.4152687991 0.2492776263</div><div>B 0.0005230404 -0.0006739412 0.1240692954</div><div>B -0.0008734812 -0.0001280788 0.3741895523</div><div>B 0.2502818429 0.2498456943 0.3717090486</div><div>B 0.2507401935 0.2500680964 0.1265363972</div><div>Fe 0.0849693814 0.3332280923 0.4998070718</div><div>Fe 0.4170447156 0.1669507698 0.5001895281</div><div>Fe 0.0850700917 0.1657457147 0.7486841440</div><div>Fe 0.4142054742 0.3346335473 0.7487781744</div><div>Cr 0.1691875833 0.0797997606 0.4992264150</div><div>Cr 0.3324797016 0.4193908134 0.4997186008</div><div>Fe 0.3338942022 0.0829917340 0.7500727361</div><div>Fe 0.1648426840 0.4156098929 0.7505358370</div><div>B 0.0010369712 -0.0000709816 0.6249278954</div><div>B 0.0009010517 -0.0003767379 0.8761975334</div><div>B 0.2507548129 0.2500109711 0.8738926805</div><div>B 0.2503483161 0.2494931927 0.6267216077</div><div>Fe 0.0826778614 0.8308195382 -0.0001055257</div><div>Fe 0.4165382294 0.6669538980 0.0002023216</div><div>Cr 0.0800402344 0.6689951644 0.2495420891</div><div>Fe 0.4163867400 0.8339505827 0.2509497800</div><div>Fe 0.1645290616 0.5841632515 -0.0002179136</div><div>Fe 0.3340117698 0.9155756010 -0.0012696658</div><div>Fe 0.3313350225 0.5839074188 0.2491270025</div><div>Fe 0.1659028995 0.9157706680 0.2496026311</div><div>B -0.0000380700 0.4989624309 0.1275565020</div><div>B -0.0003425619 0.4997578918 0.3767491495</div><div>B 0.2505652997 0.7498558502 0.3778471890</div><div>B 0.2495382044 0.7503507107 0.1241394423</div><div>Fe 0.0828110938 0.8322792156 0.4993262370</div><div>Fe 0.4170346150 0.6644121312 0.5002644589</div><div>Fe 0.0809504657 0.6668422099 0.7478977349</div><div>Cr 0.4176453498 0.8304297294 0.7503014895</div><div>Fe 0.1671772886 0.5817824268 0.4989702166</div><div>Fe 0.3321078017 0.9171061290 0.5016795975</div><div>Fe 0.3306984122 0.5828433291 0.7502238512</div><div>Fe 0.1664217018 0.9147275025 0.7503575692</div><div>B -0.0002324470 0.5000716394 0.6226360792</div><div>B -0.0003785106 0.5001532209 0.8732002969</div><div>B 0.2483312091 0.7492034845 0.8751623156</div><div>B 0.2489741080 0.7488273589 0.6229293093</div><div>Fe 0.5824241464 0.3358827273 -0.0011945117</div><div>Cr 0.9210508780 0.1702030171 0.0004191669</div><div>Cr 0.5821915511 0.1661750378 0.2500264395</div><div>Fe 0.9164022072 0.3324171110 0.2518561932</div><div>Fe 0.6664933982 0.0845388494 0.0002137378</div><div>Fe 0.8344431473 0.4168311507 -0.0000054574</div><div>Fe 0.8314228313 0.0831291527 0.2481814813</div><div>Fe 0.6672452668 0.4163005331 0.2494328216</div><div>B 0.4992124575 -0.0003787075 0.1198772635</div><div>B 0.4990367990 -0.0013590470 0.3826733631</div><div>B 0.7498393385 0.2504135571 0.3782033133</div><div>B 0.7498866631 0.2503613196 0.1224597499</div><div>Fe 0.5832351771 0.3376709516 0.5012804334</div><div>Fe 0.9163139228 0.1656762502 0.4985660144</div><div>Fe 0.5839623684 0.1684682326 0.7498594756</div><div>Fe 0.9166060120 0.3336148970 0.7478461235</div><div>Fe 0.6668671378 0.0837337005 0.5003856693</div><div>Fe 0.8309387508 0.4187400759 0.4995431866</div><div>Fe 0.8356317512 0.0842563564 0.7507507846</div><div>Cr 0.6706049256 0.4190951798 0.7497066289</div><div>B 0.5001332815 -0.0005001656 0.6242976102</div><div>B 0.5008616529 0.0002281687 0.8736119868</div><div>B 0.7507160323 0.2502893501 0.8776427331</div><div>B 0.7502967820 0.2504049122 0.6224082444</div><div>Fe 0.5838898267 0.8346175200 0.0017058191</div><div>Cr 0.9179527625 0.6689447324 -0.0001296177</div><div>Fe 0.5844198132 0.6667675270 0.2512030492</div><div>Fe 0.9171403272 0.8345572052 0.2498166201</div><div>Fe 0.6648822053 0.5846064315 -0.0003030962</div><div>Fe 0.8351882207 0.9155550345 -0.0010100685</div><div>Fe 0.8337333746 0.5840046787 0.2500593721</div><div>Cr 0.6679124068 0.9234321319 0.2504021480</div><div>B 0.4996180901 0.5001727396 0.1290321688</div><div>B 0.4993689956 0.4998908743 0.3657000522</div><div>B 0.7504294999 0.7511195917 0.3713941154</div><div>B 0.7498607014 0.7507820263 0.1254635854</div><div>Fe 0.5863084805 0.8332355772 0.4987193294</div><div>Fe 0.9143975863 0.6662076990 0.5010787904</div><div>Fe 0.5812063133 0.6692047030 0.7494029728</div><div>Cr 0.9200047344 0.8308681229 0.7511845426</div><div>Cr 0.6676808165 0.5823679336 0.5015855651</div><div>Fe 0.8341463613 0.9152774029 0.5015643425</div><div>Fe 0.8335171204 0.5813701292 0.7516844733</div><div>Fe 0.6667785171 0.9175227289 0.7505398747</div><div>B 0.4993235802 0.5000087866 0.6346010791</div><div>B 0.4995950747 0.5006500151 0.8712059247</div><div>B 0.7481619968 0.7496122883 0.8731284000</div><div>B 0.7497127782 0.7494359426 0.6305122339</div><div>End final coordinates</div><div><br></div><div><br></div><div><br></div><div> Writing output data file ./pwscf.save/</div><div><br></div><div> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</div><div> Error in routine seqopn (90):</div><div> error opening ./pwscf.restart99</div><div> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</div><div><br></div><div> stopping ...</div><div><br></div><div> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</div><div> Error in routine seqopn (90):</div><div> error opening ./pwscf.restart105</div><div><br></div><div><br></div><div><br></div><div>"</div><div><br></div><div><br></div><div dir="ltr">Please help me in this regard</div><div dir="ltr"><br></div><div dir="ltr">Regards</div><div dir="ltr">Akhil</div><div><br></div></div><br></div></div></div></div>_______________________________________________<br>The Quantum ESPRESSO community stands by the Ukrainian<br>people 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