iterations/neb0_image09_iter3_OSZICAR.out output for 745: 733-->741: H2O near HO-Si on SiO2 surface --> H-OSi + OH-Si on SiO2 surface (TSS)
Status:
running
N E dE d eps ncg rms rms(c)
DAV: 1 0.423444785136E+04 0.42344E+04 -0.23860E+05 2892 0.117E+03
DAV: 2 -0.426263909713E+03 -0.46607E+04 -0.45602E+04 3360 0.329E+02
DAV: 3 -0.942277729581E+03 -0.51601E+03 -0.51377E+03 3120 0.118E+02
DAV: 4 -0.954660450527E+03 -0.12383E+02 -0.12337E+02 3192 0.197E+01
DAV: 5 -0.955069121492E+03 -0.40867E+00 -0.40815E+00 3210 0.323E+00 0.812E+01
DAV: 6 -0.847021909546E+03 0.10805E+03 -0.47093E+02 3057 0.347E+01 0.376E+01
DAV: 7 -0.846535994854E+03 0.48591E+00 -0.14402E+01 3534 0.604E+00 0.146E+01
DAV: 8 -0.846171326826E+03 0.36467E+00 -0.94562E-01 3165 0.233E+00 0.598E+00
DAV: 9 -0.846086765818E+03 0.84561E-01 -0.42418E-01 3183 0.155E+00 0.959E-01
DAV: 10 -0.846091407052E+03 -0.46412E-02 -0.91406E-02 3237 0.775E-01 0.121E+00
DAV: 11 -0.846068341104E+03 0.23066E-01 -0.14398E-02 3696 0.353E-01 0.630E-01
DAV: 12 -0.846055905822E+03 0.12435E-01 -0.89034E-03 3381 0.319E-01 0.653E-01
DAV: 13 -0.846060018307E+03 -0.41125E-02 -0.26341E-03 3030 0.171E-01 0.514E-01
DAV: 14 -0.846056961390E+03 0.30569E-02 -0.27745E-03 4191 0.406E-01 0.526E-01
DAV: 15 -0.846054933473E+03 0.20279E-02 -0.11099E-02 3444 0.474E-01 0.485E-01
DAV: 16 -0.846053667609E+03 0.12659E-02 -0.78629E-03 3183 0.260E-01 0.267E-01
DAV: 17 -0.846056239837E+03 -0.25722E-02 -0.56542E-03 3264 0.191E-01 0.294E-01
DAV: 18 -0.846058232180E+03 -0.19923E-02 -0.14432E-03 3624 0.292E-01 0.226E-01
DAV: 19 -0.846066278723E+03 -0.80465E-02 -0.32249E-03 4299 0.522E-01 0.236E-01
DAV: 20 -0.846073133245E+03 -0.68545E-02 -0.53040E-03 3624 0.396E-01 0.315E-01
DAV: 21 -0.846071975217E+03 0.11580E-02 -0.38594E-03 3039 0.137E-01 0.347E-01
DAV: 22 -0.846072397906E+03 -0.42269E-03 -0.18623E-04 3156 0.374E-02 0.350E-01
DAV: 23 -0.846072268285E+03 0.12962E-03 -0.52263E-05 2994 0.157E-02 0.358E-01
DAV: 24 -0.846074384053E+03 -0.21158E-02 -0.45519E-04 4002 0.124E-01 0.422E-01
DAV: 25 -0.846067490386E+03 0.68937E-02 -0.36720E-03 4389 0.494E-01 0.248E-01
DAV: 26 -0.846065812944E+03 0.16774E-02 -0.44192E-03 3831 0.246E-01 0.176E-01
DAV: 27 -0.846072504176E+03 -0.66912E-02 -0.71936E-03 4290 0.491E-01 0.410E-01
DAV: 28 -0.846066891601E+03 0.56126E-02 -0.29686E-03 4461 0.639E-01 0.285E-01
DAV: 29 -0.846066154495E+03 0.73711E-03 -0.50868E-03 3984 0.382E-01 0.230E-01
DAV: 30 -0.846066919262E+03 -0.76477E-03 -0.40449E-03 3129 0.110E-01 0.203E-01
DAV: 31 -0.846065448063E+03 0.14712E-02 -0.66337E-04 4497 0.271E-01 0.228E-01
DAV: 32 -0.846064621197E+03 0.82687E-03 -0.86923E-04 4083 0.146E-01 0.241E-01
DAV: 33 -0.846064365781E+03 0.25542E-03 -0.59743E-04 3111 0.548E-02 0.254E-01
DAV: 34 -0.846064228395E+03 0.13739E-03 -0.19581E-05 2328 0.194E-02 0.247E-01
DAV: 35 -0.846066020652E+03 -0.17923E-02 -0.71797E-04 4092 0.193E-01 0.188E-01
DAV: 36 -0.846066380241E+03 -0.35959E-03 -0.10754E-03 3093 0.576E-02 0.198E-01
DAV: 37 -0.846067080000E+03 -0.69976E-03 0.37992E-05 2688 0.981E-02 0.191E-01
DAV: 38 -0.846067708288E+03 -0.62829E-03 -0.13304E-04 3948 0.136E-01 0.162E-01
DAV: 39 -0.846068162602E+03 -0.45431E-03 -0.19236E-04 3381 0.104E-01 0.128E-01
DAV: 40 -0.846068588421E+03 -0.42582E-03 -0.12215E-04 3552 0.868E-02 0.125E-01
DAV: 41 -0.846069007003E+03 -0.41858E-03 -0.70165E-05 3516 0.881E-02 0.131E-01
DAV: 42 -0.846069858239E+03 -0.85124E-03 -0.82278E-06 3471 0.170E-01 0.142E-01
DAV: 43 -0.846070095984E+03 -0.23774E-03 -0.46620E-04 3138 0.496E-02 0.147E-01
DAV: 44 -0.846069947882E+03 0.14810E-03 -0.70736E-05 3075 0.304E-02 0.154E-01
DAV: 45 -0.846069910146E+03 0.37737E-04 -0.14129E-05 2022 0.120E-02 0.164E-01
DAV: 46 -0.846070210636E+03 -0.30049E-03 -0.10528E-05 2076 0.519E-02 0.157E-01
DAV: 47 -0.846070453924E+03 -0.24329E-03 -0.35866E-05 2670 0.410E-02 0.151E-01
DAV: 48 -0.846070058756E+03 0.39517E-03 -0.31480E-06 2175 0.658E-02 0.149E-01
DAV: 49 -0.846069246921E+03 0.81183E-03 -0.87216E-05 3417 0.144E-01 0.126E-01
DAV: 50 -0.846068194927E+03 0.10520E-02 -0.21516E-04 4074 0.207E-01 0.130E-01
DAV: 51 -0.846063643343E+03 0.45516E-02 0.22228E-03 4434 0.586E-01 0.304E-01
DAV: 52 -0.846061716078E+03 0.19273E-02 -0.29387E-03 3156 0.159E-01 0.380E-01
DAV: 53 -0.846061068514E+03 0.64756E-03 -0.98947E-04 3120 0.643E-02 0.368E-01
DAV: 54 -0.846061019181E+03 0.49333E-04 -0.27394E-05 2346 0.958E-03 0.364E-01
DAV: 55 -0.846061081909E+03 -0.62727E-04 -0.18901E-06 1914 0.476E-03 0.361E-01
DAV: 56 -0.846060653604E+03 0.42830E-03 0.32216E-06 2013 0.219E-02 0.375E-01
DAV: 57 -0.846056840074E+03 0.38135E-02 0.60514E-04 3858 0.163E-01 0.513E-01
DAV: 58 -0.846056493129E+03 0.34695E-03 -0.14779E-04 2877 0.170E-02 0.505E-01
DAV: 59 -0.846057623091E+03 -0.11300E-02 0.43080E-05 2049 0.477E-02 0.468E-01
DAV: 60 -0.846058349659E+03 -0.72657E-03 -0.71398E-06 2337 0.277E-02 0.448E-01
DAV: 61 -0.846057467374E+03 0.88228E-03 -0.27154E-04 3066 0.527E-02 0.516E-01
DAV: 62 -0.846059715457E+03 -0.22481E-02 0.23894E-04 2571 0.104E-01 0.435E-01
DAV: 63 -0.846061713486E+03 -0.19980E-02 0.26769E-05 3876 0.956E-02 0.369E-01
DAV: 64 -0.846061568501E+03 0.14499E-03 -0.11694E-04 3066 0.303E-02 0.399E-01
DAV: 65 -0.846061573817E+03 -0.53158E-05 -0.14678E-05 2004 0.730E-03
1 F= -.84606157E+03 E0= -.84608765E+03 d E =0.782330E-01