Dear Sir,
Does this help?
[QE-users] Error in seqopn
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[QE-users] Error in seqopn
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Sincerely,
National Yang Ming Chiao Tung University
HY Lu
在 2023年10月27日 星期五 下午09:47:18 [GMT+8]， Akhil g.nair via
users<[email protected]> 寫道：
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
_______________________________________________
The Quantum ESPRESSO community stands by the Ukrainian
people and expresses its concerns about the devastating
effects that the Russian military offensive has on their
country and on the free and peaceful scientific, cultural,
and economic cooperation amongst peoples
_______________________________________________
Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
users mailing list [email protected]
https://lists.quantum-espresso.org/mailman/listinfo/users _______________________________________________
The Quantum ESPRESSO community stands by the Ukrainian
people and expresses its concerns about the devastating
effects that the Russian military offensive has on their
country and on the free and peaceful scientific, cultural,
and economic cooperation amongst peoples
_______________________________________________
Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
users mailing list [email protected]
https://lists.quantum-espresso.org/mailman/listinfo/users
