[QE-users] Error in routine seqopn
Akhil g.nair
akhilg.nair at yahoo.in
Fri Oct 27 15:46:40 CEST 2023
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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