Dear Sir/Madam, After the successful completion of the bfgs cycle, when pw.x starts it 'Final scf calculation at the relaxed structure', the following error is showing up: "
bfgs converged in 19 scf cycles and 18 bfgs steps (criteria: energy < 1.0E-04 Ry, force < 1.0E-03 Ry/Bohr) End of BFGS Geometry Optimization Final energy = -15360.4506196575 Ry File ./pwscf.bfgs deleted, as requestedBegin final coordinates ATOMIC_POSITIONS (crystal)Cr 0.0800729643 0.3294516559 0.0000375232Fe 0.4179909883 0.1667631488 -0.0007701220Fe 0.0851576113 0.1641479132 0.2511282491Fe 0.4175974058 0.3312363020 0.2510949024Fe 0.1679405643 0.0831144435 -0.0003351133Fe 0.3340035119 0.4166234336 0.0010955160Fe 0.3338359655 0.0827299480 0.2495586151Fe 0.1642625655 0.4152687991 0.2492776263B 0.0005230404 -0.0006739412 0.1240692954B -0.0008734812 -0.0001280788 0.3741895523B 0.2502818429 0.2498456943 0.3717090486B 0.2507401935 0.2500680964 0.1265363972Fe 0.0849693814 0.3332280923 0.4998070718Fe 0.4170447156 0.1669507698 0.5001895281Fe 0.0850700917 0.1657457147 0.7486841440Fe 0.4142054742 0.3346335473 0.7487781744Cr 0.1691875833 0.0797997606 0.4992264150Cr 0.3324797016 0.4193908134 0.4997186008Fe 0.3338942022 0.0829917340 0.7500727361Fe 0.1648426840 0.4156098929 0.7505358370B 0.0010369712 -0.0000709816 0.6249278954B 0.0009010517 -0.0003767379 0.8761975334B 0.2507548129 0.2500109711 0.8738926805B 0.2503483161 0.2494931927 0.6267216077Fe 0.0826778614 0.8308195382 -0.0001055257Fe 0.4165382294 0.6669538980 0.0002023216Cr 0.0800402344 0.6689951644 0.2495420891Fe 0.4163867400 0.8339505827 0.2509497800Fe 0.1645290616 0.5841632515 -0.0002179136Fe 0.3340117698 0.9155756010 -0.0012696658Fe 0.3313350225 0.5839074188 0.2491270025Fe 0.1659028995 0.9157706680 0.2496026311B -0.0000380700 0.4989624309 0.1275565020B -0.0003425619 0.4997578918 0.3767491495B 0.2505652997 0.7498558502 0.3778471890B 0.2495382044 0.7503507107 0.1241394423Fe 0.0828110938 0.8322792156 0.4993262370Fe 0.4170346150 0.6644121312 0.5002644589Fe 0.0809504657 0.6668422099 0.7478977349Cr 0.4176453498 0.8304297294 0.7503014895Fe 0.1671772886 0.5817824268 0.4989702166Fe 0.3321078017 0.9171061290 0.5016795975Fe 0.3306984122 0.5828433291 0.7502238512Fe 0.1664217018 0.9147275025 0.7503575692B -0.0002324470 0.5000716394 0.6226360792B -0.0003785106 0.5001532209 0.8732002969B 0.2483312091 0.7492034845 0.8751623156B 0.2489741080 0.7488273589 0.6229293093Fe 0.5824241464 0.3358827273 -0.0011945117Cr 0.9210508780 0.1702030171 0.0004191669Cr 0.5821915511 0.1661750378 0.2500264395Fe 0.9164022072 0.3324171110 0.2518561932Fe 0.6664933982 0.0845388494 0.0002137378Fe 0.8344431473 0.4168311507 -0.0000054574Fe 0.8314228313 0.0831291527 0.2481814813Fe 0.6672452668 0.4163005331 0.2494328216B 0.4992124575 -0.0003787075 0.1198772635B 0.4990367990 -0.0013590470 0.3826733631B 0.7498393385 0.2504135571 0.3782033133B 0.7498866631 0.2503613196 0.1224597499Fe 0.5832351771 0.3376709516 0.5012804334Fe 0.9163139228 0.1656762502 0.4985660144Fe 0.5839623684 0.1684682326 0.7498594756Fe 0.9166060120 0.3336148970 0.7478461235Fe 0.6668671378 0.0837337005 0.5003856693Fe 0.8309387508 0.4187400759 0.4995431866Fe 0.8356317512 0.0842563564 0.7507507846Cr 0.6706049256 0.4190951798 0.7497066289B 0.5001332815 -0.0005001656 0.6242976102B 0.5008616529 0.0002281687 0.8736119868B 0.7507160323 0.2502893501 0.8776427331B 0.7502967820 0.2504049122 0.6224082444Fe 0.5838898267 0.8346175200 0.0017058191Cr 0.9179527625 0.6689447324 -0.0001296177Fe 0.5844198132 0.6667675270 0.2512030492Fe 0.9171403272 0.8345572052 0.2498166201Fe 0.6648822053 0.5846064315 -0.0003030962Fe 0.8351882207 0.9155550345 -0.0010100685Fe 0.8337333746 0.5840046787 0.2500593721Cr 0.6679124068 0.9234321319 0.2504021480B 0.4996180901 0.5001727396 0.1290321688B 0.4993689956 0.4998908743 0.3657000522B 0.7504294999 0.7511195917 0.3713941154B 0.7498607014 0.7507820263 0.1254635854Fe 0.5863084805 0.8332355772 0.4987193294Fe 0.9143975863 0.6662076990 0.5010787904Fe 0.5812063133 0.6692047030 0.7494029728Cr 0.9200047344 0.8308681229 0.7511845426Cr 0.6676808165 0.5823679336 0.5015855651Fe 0.8341463613 0.9152774029 0.5015643425Fe 0.8335171204 0.5813701292 0.7516844733Fe 0.6667785171 0.9175227289 0.7505398747B 0.4993235802 0.5000087866 0.6346010791B 0.4995950747 0.5006500151 0.8712059247B 0.7481619968 0.7496122883 0.8731284000B 0.7497127782 0.7494359426 0.6305122339End final coordinates Writing output data file ./pwscf.save/ %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine seqopn (90): error opening ./pwscf.restart99 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine seqopn (90): error opening ./pwscf.restart105 " Please help me in this regard RegardsAkhil
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