iterations/neb0_image05_iter19_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 0.422898539935E+04 0.42290E+04 -0.23851E+05 2892 0.117E+03
DAV: 2 -0.425062137581E+03 -0.46540E+04 -0.45583E+04 3351 0.329E+02
DAV: 3 -0.940251257199E+03 -0.51519E+03 -0.51287E+03 3120 0.118E+02
DAV: 4 -0.952674577445E+03 -0.12423E+02 -0.12375E+02 3192 0.196E+01
DAV: 5 -0.953084354045E+03 -0.40978E+00 -0.40920E+00 3174 0.322E+00 0.808E+01
DAV: 6 -0.845152467772E+03 0.10793E+03 -0.47102E+02 3066 0.347E+01 0.374E+01
DAV: 7 -0.844757940078E+03 0.39453E+00 -0.14340E+01 3525 0.609E+00 0.145E+01
DAV: 8 -0.844428784675E+03 0.32916E+00 -0.93479E-01 3147 0.235E+00 0.602E+00
DAV: 9 -0.844375766558E+03 0.53018E-01 -0.43302E-01 3192 0.154E+00 0.923E-01
DAV: 10 -0.844372251997E+03 0.35146E-02 -0.71933E-02 3273 0.658E-01 0.646E-01
DAV: 11 -0.844360623280E+03 0.11629E-01 -0.89948E-03 3462 0.315E-01 0.661E-01
DAV: 12 -0.844357522157E+03 0.31011E-02 -0.31514E-03 3057 0.109E-01 0.685E-01
DAV: 13 -0.844357265808E+03 0.25635E-03 -0.21793E-04 3507 0.464E-02 0.636E-01
DAV: 14 -0.844355878731E+03 0.13871E-02 -0.29503E-03 4461 0.469E-01 0.423E-01
DAV: 15 -0.844356836103E+03 -0.95737E-03 -0.51557E-03 4038 0.672E-01 0.403E-01
DAV: 16 -0.844361086451E+03 -0.42503E-02 -0.96795E-03 3219 0.461E-01 0.484E-01
DAV: 17 -0.844369723384E+03 -0.86369E-02 -0.28430E-03 4128 0.536E-01 0.533E-01
DAV: 18 -0.844390268319E+03 -0.20545E-01 -0.44386E-03 4506 0.980E-01 0.605E-01
DAV: 19 -0.844396218958E+03 -0.59506E-02 -0.17646E-02 3120 0.307E-01 0.694E-01
DAV: 20 -0.844394961812E+03 0.12571E-02 -0.30002E-03 3111 0.158E-01 0.665E-01
DAV: 21 -0.844396855213E+03 -0.18934E-02 -0.12000E-04 3174 0.887E-02 0.678E-01
DAV: 22 -0.844404947568E+03 -0.80924E-02 -0.22229E-03 4740 0.326E-01 0.725E-01
DAV: 23 -0.844406452684E+03 -0.15051E-02 -0.18277E-03 3120 0.750E-02 0.747E-01
DAV: 24 -0.844407526660E+03 -0.10740E-02 -0.19875E-04 4002 0.599E-02 0.756E-01
DAV: 25 -0.844396535030E+03 0.10992E-01 -0.13998E-03 4308 0.395E-01 0.689E-01
DAV: 26 -0.844379693253E+03 0.16842E-01 -0.92239E-03 4524 0.868E-01 0.575E-01
DAV: 27 -0.844371473000E+03 0.82203E-02 -0.13681E-02 3759 0.532E-01 0.498E-01
DAV: 28 -0.844360371177E+03 0.11102E-01 0.17978E-02 4380 0.650E-01 0.354E-01
DAV: 29 -0.844360666360E+03 -0.29518E-03 -0.13587E-02 3084 0.217E-01 0.334E-01
DAV: 30 -0.844360790224E+03 -0.12386E-03 -0.35742E-04 3183 0.665E-02 0.358E-01
DAV: 31 -0.844366684554E+03 -0.58943E-02 -0.16693E-02 4740 0.488E-01 0.367E-01
DAV: 32 -0.844357388608E+03 0.92959E-02 0.31588E-03 4335 0.605E-01 0.339E-01
DAV: 33 -0.844355632603E+03 0.17560E-02 -0.45731E-03 3120 0.180E-01 0.445E-01
DAV: 34 -0.844355083577E+03 0.54903E-03 -0.87963E-04 3084 0.564E-02 0.435E-01
DAV: 35 -0.844355124526E+03 -0.40949E-04 -0.21401E-05 2184 0.159E-02 0.465E-01
DAV: 36 -0.844354311450E+03 0.81308E-03 -0.23578E-04 3075 0.523E-02 0.500E-01
DAV: 37 -0.844353928291E+03 0.38316E-03 -0.47861E-04 3138 0.689E-02 0.531E-01
DAV: 38 -0.844355925643E+03 -0.19974E-02 -0.13669E-04 3183 0.125E-01 0.405E-01
DAV: 39 -0.844358472344E+03 -0.25467E-02 0.50141E-06 3660 0.132E-01 0.350E-01
DAV: 40 -0.844365448064E+03 -0.69757E-02 -0.20970E-03 4470 0.192E-01 0.882E-01
DAV: 41 -0.844364583890E+03 0.86417E-03 -0.77063E-04 2985 0.107E-01 0.884E-01
DAV: 42 -0.844361699388E+03 0.28845E-02 0.25248E-05 3966 0.151E-01 0.635E-01
DAV: 43 -0.844362904596E+03 -0.12052E-02 -0.17900E-04 4326 0.319E-01 0.299E-01
DAV: 44 -0.844367369311E+03 -0.44647E-02 -0.15059E-03 3813 0.255E-01 0.452E-01
DAV: 45 -0.844368072311E+03 -0.70300E-03 -0.15825E-03 3228 0.154E-01 0.444E-01
DAV: 46 -0.844368250784E+03 -0.17847E-03 -0.70434E-04 3084 0.526E-02 0.429E-01
DAV: 47 -0.844367929574E+03 0.32121E-03 -0.23962E-04 4092 0.101E-01 0.271E-01
DAV: 48 -0.844369189376E+03 -0.12598E-02 -0.37576E-04 3552 0.841E-02 0.429E-01
DAV: 49 -0.844369143286E+03 0.46090E-04 -0.17699E-04 3804 0.151E-01 0.304E-01
DAV: 50 -0.844372293789E+03 -0.31505E-02 -0.90381E-04 4416 0.333E-01 0.281E-01
DAV: 51 -0.844372568180E+03 -0.27439E-03 -0.14311E-03 3075 0.564E-02 0.269E-01
DAV: 52 -0.844372547983E+03 0.20196E-04 -0.17390E-05 2139 0.101E-02 0.271E-01
DAV: 53 -0.844372952704E+03 -0.40472E-03 -0.62809E-06 2076 0.400E-02 0.271E-01
DAV: 54 -0.844373078128E+03 -0.12542E-03 -0.15481E-05 2202 0.157E-02 0.277E-01
DAV: 55 -0.844373199109E+03 -0.12098E-03 -0.85957E-06 2022 0.121E-02 0.284E-01
DAV: 56 -0.844372632543E+03 0.56657E-03 -0.34623E-05 2229 0.503E-02 0.263E-01
DAV: 57 -0.844372432441E+03 0.20010E-03 -0.25845E-05 2499 0.184E-02 0.258E-01
DAV: 58 -0.844371843340E+03 0.58910E-03 -0.37405E-06 2112 0.565E-02 0.256E-01
DAV: 59 -0.844369785802E+03 0.20575E-02 -0.32880E-04 4173 0.215E-01 0.246E-01
DAV: 60 -0.844368613017E+03 0.11728E-02 -0.66615E-04 3894 0.147E-01 0.220E-01
DAV: 61 -0.844368006833E+03 0.60618E-03 -0.50054E-04 3462 0.102E-01 0.222E-01
DAV: 62 -0.844368019995E+03 -0.13162E-04 -0.29598E-04 3129 0.311E-02 0.239E-01
DAV: 63 -0.844367993510E+03 0.26485E-04 -0.33077E-06 2004 0.519E-03 0.237E-01
DAV: 64 -0.844367998060E+03 -0.45502E-05 -0.15173E-06 1761 0.258E-03
1 F= -.84436800E+03 E0= -.84438319E+03 d E =0.455847E-01