iterations/neb0_image07_iter39_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 0.423838008909E+04 0.42384E+04 -0.23865E+05 2892 0.117E+03
DAV: 2 -0.425453027941E+03 -0.46638E+04 -0.45662E+04 3345 0.329E+02
DAV: 3 -0.942615602074E+03 -0.51716E+03 -0.51491E+03 3120 0.118E+02
DAV: 4 -0.955017334154E+03 -0.12402E+02 -0.12354E+02 3183 0.196E+01
DAV: 5 -0.955425814952E+03 -0.40848E+00 -0.40794E+00 3192 0.322E+00 0.812E+01
DAV: 6 -0.847216199583E+03 0.10821E+03 -0.47106E+02 3057 0.347E+01 0.376E+01
DAV: 7 -0.846728804034E+03 0.48740E+00 -0.15024E+01 3534 0.625E+00 0.147E+01
DAV: 8 -0.846379043336E+03 0.34976E+00 -0.10512E+00 3138 0.238E+00 0.591E+00
DAV: 9 -0.846303186306E+03 0.75857E-01 -0.46876E-01 3174 0.155E+00 0.915E-01
DAV: 10 -0.846293547903E+03 0.96384E-02 -0.57145E-02 3147 0.603E-01 0.748E-01
DAV: 11 -0.846284345025E+03 0.92029E-02 -0.15766E-02 3588 0.415E-01 0.861E-01
DAV: 12 -0.846269772404E+03 0.14573E-01 -0.77887E-03 3597 0.346E-01 0.692E-01
DAV: 13 -0.846267622466E+03 0.21499E-02 -0.34091E-03 3048 0.116E-01 0.679E-01
DAV: 14 -0.846265469635E+03 0.21528E-02 -0.99114E-05 3210 0.458E-02 0.692E-01
DAV: 15 -0.846274562581E+03 -0.90929E-02 -0.86962E-04 4074 0.413E-01 0.460E-01
DAV: 16 -0.846276317198E+03 -0.17546E-02 -0.93722E-03 3579 0.575E-01 0.439E-01
DAV: 17 -0.846283665096E+03 -0.73479E-02 -0.11048E-02 3597 0.591E-01 0.601E-01
DAV: 18 -0.846286848863E+03 -0.31838E-02 -0.95659E-03 3156 0.283E-01 0.678E-01
DAV: 19 -0.846286627232E+03 0.22163E-03 -0.27366E-03 3084 0.128E-01 0.638E-01
DAV: 20 -0.846284189830E+03 0.24374E-02 -0.18672E-03 4191 0.313E-01 0.598E-01
DAV: 21 -0.846290001699E+03 -0.58119E-02 -0.58081E-02 3948 0.650E-01 0.121E+00
DAV: 22 -0.846283767294E+03 0.62344E-02 -0.39670E-03 3075 0.297E-01 0.774E-01
DAV: 23 -0.846293819679E+03 -0.10052E-01 -0.55975E-03 3462 0.530E-01 0.145E+00
DAV: 24 -0.846308721145E+03 -0.14901E-01 -0.73017E-03 4776 0.680E-01 0.161E+00
DAV: 25 -0.846304516247E+03 0.42049E-02 -0.38713E-03 3012 0.163E-01 0.164E+00
DAV: 26 -0.846324443433E+03 -0.19927E-01 -0.74474E-03 4470 0.440E-01 0.177E+00
DAV: 27 -0.846296779729E+03 0.27664E-01 -0.10047E-02 4686 0.432E-01 0.148E+00
DAV: 28 -0.846270923248E+03 0.25856E-01 -0.83601E-02 4020 0.918E-01 0.646E-01
DAV: 29 -0.846273977665E+03 -0.30544E-02 -0.17338E-02 2994 0.283E-01 0.350E-01
DAV: 30 -0.846274866309E+03 -0.88864E-03 -0.25919E-03 3192 0.130E-01 0.440E-01
DAV: 31 -0.846275753044E+03 -0.88674E-03 -0.39077E-03 3786 0.252E-01 0.383E-01
DAV: 32 -0.846264017137E+03 0.11736E-01 0.39621E-03 4281 0.660E-01 0.766E-01
DAV: 33 -0.846260787262E+03 0.32299E-02 -0.98154E-03 3129 0.180E-01 0.726E-01
DAV: 34 -0.846261179234E+03 -0.39197E-03 -0.36235E-04 3111 0.432E-02 0.736E-01
DAV: 35 -0.846261341345E+03 -0.16211E-03 -0.18308E-05 2238 0.119E-02 0.739E-01
DAV: 36 -0.846262922159E+03 -0.15808E-02 -0.23053E-04 4290 0.941E-02 0.733E-01
DAV: 37 -0.846259477975E+03 0.34442E-02 0.19251E-04 4461 0.147E-01 0.663E-01
DAV: 38 -0.846260137503E+03 -0.65953E-03 -0.63389E-04 3156 0.554E-02 0.636E-01
DAV: 39 -0.846260421826E+03 -0.28432E-03 -0.13610E-04 3633 0.339E-02 0.634E-01
DAV: 40 -0.846260468133E+03 -0.46307E-04 -0.90767E-04 4092 0.927E-02 0.661E-01
DAV: 41 -0.846262585656E+03 -0.21175E-02 -0.30705E-03 4236 0.218E-01 0.666E-01
DAV: 42 -0.846265330991E+03 -0.27453E-02 -0.30814E-03 3129 0.142E-01 0.663E-01
DAV: 43 -0.846266661804E+03 -0.13308E-02 -0.96698E-04 3480 0.107E-01 0.653E-01
DAV: 44 -0.846267683247E+03 -0.10214E-02 -0.39804E-04 3048 0.484E-02 0.680E-01
DAV: 45 -0.846268075786E+03 -0.39254E-03 -0.13811E-04 3840 0.586E-02 0.665E-01
DAV: 46 -0.846271792992E+03 -0.37172E-02 -0.10699E-03 4155 0.154E-01 0.681E-01
DAV: 47 -0.846271335707E+03 0.45729E-03 -0.64891E-04 3300 0.796E-02 0.703E-01
DAV: 48 -0.846267956698E+03 0.33790E-02 -0.18268E-04 3453 0.117E-01 0.654E-01
DAV: 49 -0.846267415407E+03 0.54129E-03 -0.27311E-04 3228 0.365E-02 0.640E-01
DAV: 50 -0.846278025823E+03 -0.10610E-01 -0.41843E-03 4299 0.335E-01 0.722E-01
DAV: 51 -0.846279845164E+03 -0.18193E-02 -0.60105E-02 4065 0.633E-01 0.111E+00
DAV: 52 -0.846273518355E+03 0.63268E-02 -0.61224E-03 3003 0.206E-01 0.918E-01
DAV: 53 -0.846271645490E+03 0.18729E-02 -0.25317E-03 3129 0.154E-01 0.913E-01
DAV: 54 -0.846267898606E+03 0.37469E-02 -0.58049E-03 3723 0.188E-01 0.666E-01
DAV: 55 -0.846262609767E+03 0.52888E-02 -0.89837E-03 4326 0.278E-01 0.562E-01
DAV: 56 -0.846263561276E+03 -0.95151E-03 -0.30634E-03 3075 0.145E-01 0.551E-01
DAV: 57 -0.846263231280E+03 0.33000E-03 -0.55252E-04 3012 0.462E-02 0.549E-01
DAV: 58 -0.846263164872E+03 0.66408E-04 -0.98088E-06 2031 0.639E-03 0.548E-01
DAV: 59 -0.846263144708E+03 0.20164E-04 -0.27692E-06 1815 0.357E-03 0.548E-01
DAV: 60 -0.846262927947E+03 0.21676E-03 -0.93529E-06 2022 0.200E-02 0.538E-01
DAV: 61 -0.846259869891E+03 0.30581E-02 -0.16302E-03 4416 0.170E-01 0.529E-01
DAV: 62 -0.846260105965E+03 -0.23607E-03 -0.61213E-04 3039 0.428E-02 0.513E-01
DAV: 63 -0.846261328471E+03 -0.12225E-02 -0.14448E-04 3381 0.548E-02 0.553E-01
DAV: 64 -0.846264658807E+03 -0.33303E-02 -0.79822E-04 4245 0.126E-01 0.627E-01
DAV: 65 -0.846264319797E+03 0.33901E-03 -0.43718E-04 3075 0.355E-02 0.635E-01
DAV: 66 -0.846261423045E+03 0.28968E-02 -0.18132E-02 4470 0.552E-01 0.598E-01
DAV: 67 -0.846261095172E+03 0.32787E-03 -0.10563E-02 3030 0.160E-01 0.627E-01
DAV: 68 -0.846261001279E+03 0.93892E-04 -0.61513E-04 3309 0.406E-02 0.625E-01
DAV: 69 -0.846261549218E+03 -0.54794E-03 -0.34122E-05 2409 0.281E-02 0.655E-01
DAV: 70 -0.846261775655E+03 -0.22644E-03 -0.43839E-03 4515 0.129E-01 0.640E-01
DAV: 71 -0.846274816032E+03 -0.13040E-01 -0.39905E-03 4506 0.410E-01 0.754E-01
DAV: 72 -0.846274034123E+03 0.78191E-03 -0.15375E-03 3120 0.768E-02 0.765E-01
DAV: 73 -0.846273689959E+03 0.34416E-03 -0.35460E-04 3093 0.519E-02 0.734E-01
DAV: 74 -0.846276211228E+03 -0.25213E-02 -0.26227E-04 3615 0.123E-01 0.658E-01
DAV: 75 -0.846276217295E+03 -0.60669E-05 -0.14108E-03 3930 0.181E-01 0.698E-01
DAV: 76 -0.846277077489E+03 -0.86019E-03 -0.21213E-03 2985 0.105E-01 0.669E-01
DAV: 77 -0.846276460160E+03 0.61733E-03 -0.39483E-04 3174 0.640E-02 0.707E-01
DAV: 78 -0.846276295730E+03 0.16443E-03 -0.16596E-04 3156 0.248E-02 0.713E-01
DAV: 79 -0.846276245203E+03 0.50527E-04 -0.33232E-06 1869 0.360E-03 0.713E-01
DAV: 80 -0.846276002753E+03 0.24245E-03 -0.20942E-06 1950 0.798E-03 0.716E-01
DAV: 81 -0.846276233383E+03 -0.23063E-03 -0.22897E-05 2598 0.182E-02 0.714E-01
DAV: 82 -0.846276317720E+03 -0.84337E-04 -0.10497E-05 2067 0.950E-03 0.717E-01
DAV: 83 -0.846276318177E+03 -0.45665E-06 -0.35609E-06 1950 0.449E-03
1 F= -.84627632E+03 E0= -.84631165E+03 d E =0.106008E+00