iterations/neb0_image07_iter16_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 0.422811340169E+04 0.42281E+04 -0.23849E+05 2892 0.117E+03
DAV: 2 -0.422858819917E+03 -0.46510E+04 -0.45528E+04 3339 0.329E+02
DAV: 3 -0.941246788941E+03 -0.51839E+03 -0.51604E+03 3120 0.118E+02
DAV: 4 -0.953790490688E+03 -0.12544E+02 -0.12495E+02 3201 0.197E+01
DAV: 5 -0.954199352736E+03 -0.40886E+00 -0.40830E+00 3183 0.322E+00 0.809E+01
DAV: 6 -0.846497616526E+03 0.10770E+03 -0.47003E+02 3057 0.346E+01 0.374E+01
DAV: 7 -0.846023839045E+03 0.47378E+00 -0.14451E+01 3543 0.611E+00 0.146E+01
DAV: 8 -0.845656918718E+03 0.36692E+00 -0.95950E-01 3156 0.235E+00 0.599E+00
DAV: 9 -0.845575692542E+03 0.81226E-01 -0.42888E-01 3183 0.151E+00 0.879E-01
DAV: 10 -0.845568354409E+03 0.73381E-02 -0.71224E-02 3120 0.619E-01 0.577E-01
DAV: 11 -0.845560099359E+03 0.82551E-02 -0.80073E-03 3120 0.249E-01 0.312E-01
DAV: 12 -0.845552476333E+03 0.76230E-02 -0.73169E-03 3165 0.289E-01 0.135E-01
DAV: 13 -0.845550270458E+03 0.22059E-02 -0.66206E-03 3102 0.321E-01 0.200E-01
DAV: 14 -0.845550298606E+03 -0.28148E-04 -0.43705E-03 3120 0.139E-01 0.233E-01
DAV: 15 -0.845550404780E+03 -0.10617E-03 -0.22275E-04 3255 0.276E-02 0.231E-01
DAV: 16 -0.845552450862E+03 -0.20461E-02 -0.10329E-03 3930 0.103E-01 0.226E-01
DAV: 17 -0.845555535236E+03 -0.30844E-02 -0.19131E-03 4002 0.136E-01 0.246E-01
DAV: 18 -0.845560234533E+03 -0.46993E-02 -0.20834E-03 4038 0.202E-01 0.245E-01
DAV: 19 -0.845567079945E+03 -0.68454E-02 -0.67015E-03 4578 0.387E-01 0.332E-01
DAV: 20 -0.845563869016E+03 0.32109E-02 -0.51315E-03 3210 0.258E-01 0.228E-01
DAV: 21 -0.845562910483E+03 0.95853E-03 -0.23704E-03 4011 0.138E-01 0.167E-01
DAV: 22 -0.845563715585E+03 -0.80510E-03 -0.80726E-04 3597 0.934E-02 0.145E-01
DAV: 23 -0.845559535405E+03 0.41802E-02 -0.57192E-03 4659 0.378E-01 0.370E-01
DAV: 24 -0.845558689716E+03 0.84569E-03 -0.34820E-03 3120 0.891E-02 0.360E-01
DAV: 25 -0.845558657933E+03 0.31783E-04 -0.84336E-05 3147 0.177E-02 0.354E-01
DAV: 26 -0.845558436289E+03 0.22164E-03 -0.34147E-06 2058 0.822E-03 0.359E-01
DAV: 27 -0.845558572635E+03 -0.13635E-03 -0.17912E-06 1950 0.919E-03 0.353E-01
DAV: 28 -0.845558978763E+03 -0.40613E-03 -0.17503E-05 2337 0.189E-02 0.340E-01
DAV: 29 -0.845559807207E+03 -0.82844E-03 -0.16577E-05 2283 0.313E-02 0.315E-01
DAV: 30 -0.845564889220E+03 -0.50820E-02 -0.52135E-03 4776 0.487E-01 0.131E-01
DAV: 31 -0.845568400700E+03 -0.35115E-02 -0.89615E-03 3237 0.249E-01 0.194E-01
DAV: 32 -0.845568761042E+03 -0.36034E-03 -0.20608E-03 3138 0.767E-02 0.216E-01
DAV: 33 -0.845568860811E+03 -0.99769E-04 -0.25633E-05 2652 0.936E-03 0.219E-01
DAV: 34 -0.845568923152E+03 -0.62342E-04 -0.49981E-06 2004 0.770E-03 0.220E-01
DAV: 35 -0.845569266256E+03 -0.34310E-03 -0.14736E-04 3615 0.531E-02 0.215E-01
DAV: 36 -0.845570916517E+03 -0.16503E-02 -0.50044E-04 3822 0.114E-01 0.239E-01
DAV: 37 -0.845571884653E+03 -0.96814E-03 -0.45546E-04 3174 0.634E-02 0.254E-01
DAV: 38 -0.845571968609E+03 -0.83956E-04 -0.14580E-04 3147 0.216E-02 0.257E-01
DAV: 39 -0.845571985763E+03 -0.17153E-04 -0.19420E-06 1968 0.272E-03 0.258E-01
DAV: 40 -0.845571777521E+03 0.20824E-03 -0.24786E-06 1995 0.115E-02 0.254E-01
DAV: 41 -0.845571425195E+03 0.35233E-03 -0.17891E-05 2265 0.212E-02 0.247E-01
DAV: 42 -0.845568165510E+03 0.32597E-02 -0.15953E-03 4416 0.227E-01 0.182E-01
DAV: 43 -0.845566926115E+03 0.12394E-02 -0.17714E-03 3597 0.144E-01 0.143E-01
DAV: 44 -0.845566480873E+03 0.44524E-03 -0.92991E-04 3291 0.861E-02 0.126E-01
DAV: 45 -0.845566017967E+03 0.46291E-03 -0.16722E-04 3633 0.753E-02 0.125E-01
DAV: 46 -0.845564419898E+03 0.15981E-02 -0.12179E-03 4821 0.193E-01 0.203E-01
DAV: 47 -0.845561521104E+03 0.28988E-02 -0.16728E-03 3984 0.174E-01 0.382E-01
DAV: 48 -0.845561061715E+03 0.45939E-03 -0.10953E-03 2967 0.555E-02 0.371E-01
DAV: 49 -0.845560461151E+03 0.60056E-03 -0.10089E-05 2184 0.205E-02 0.389E-01
DAV: 50 -0.845561860224E+03 -0.13991E-02 -0.95520E-05 3228 0.675E-02 0.309E-01
DAV: 51 -0.845564352017E+03 -0.24918E-02 -0.95400E-04 4146 0.180E-01 0.136E-01
DAV: 52 -0.845565712915E+03 -0.13609E-02 -0.11369E-03 3462 0.120E-01 0.119E-01
DAV: 53 -0.845565893061E+03 -0.18015E-03 -0.48926E-04 3093 0.379E-02 0.104E-01
DAV: 54 -0.845566179070E+03 -0.28601E-03 -0.49452E-05 2895 0.409E-02 0.102E-01
DAV: 55 -0.845566904467E+03 -0.72540E-03 -0.44061E-04 4263 0.108E-01 0.114E-01
DAV: 56 -0.845566936503E+03 -0.32036E-04 -0.28868E-04 3111 0.245E-02 0.113E-01
DAV: 57 -0.845566937509E+03 -0.10061E-05 -0.35034E-06 2004 0.345E-03
1 F= -.84556694E+03 E0= -.84557116E+03 d E =0.126603E-01