iterations/neb0_image06_iter78_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 0.423841336833E+04 0.42384E+04 -0.23862E+05 2892 0.117E+03
DAV: 2 -0.428345622508E+03 -0.46668E+04 -0.45696E+04 3366 0.329E+02
DAV: 3 -0.942329966982E+03 -0.51398E+03 -0.51174E+03 3120 0.117E+02
DAV: 4 -0.954606277128E+03 -0.12276E+02 -0.12231E+02 3201 0.196E+01
DAV: 5 -0.955002335411E+03 -0.39606E+00 -0.39553E+00 3174 0.319E+00 0.811E+01
DAV: 6 -0.847132341275E+03 0.10787E+03 -0.46971E+02 3057 0.347E+01 0.375E+01
DAV: 7 -0.846687271177E+03 0.44507E+00 -0.14698E+01 3534 0.617E+00 0.146E+01
DAV: 8 -0.846343156267E+03 0.34411E+00 -0.10419E+00 3147 0.241E+00 0.593E+00
DAV: 9 -0.846277326368E+03 0.65830E-01 -0.44489E-01 3183 0.153E+00 0.888E-01
DAV: 10 -0.846275119422E+03 0.22069E-02 -0.54657E-02 3183 0.536E-01 0.623E-01
DAV: 11 -0.846270282890E+03 0.48365E-02 -0.10427E-02 3138 0.261E-01 0.328E-01
DAV: 12 -0.846266207378E+03 0.40755E-02 -0.45317E-03 3075 0.222E-01 0.122E-01
DAV: 13 -0.846266369865E+03 -0.16249E-03 -0.48206E-03 3039 0.224E-01 0.130E-01
DAV: 14 -0.846270854004E+03 -0.44841E-02 -0.29981E-03 3066 0.151E-01 0.694E-02
DAV: 15 -0.846275158943E+03 -0.43049E-02 -0.10370E-03 3093 0.872E-02 0.383E-02
DAV: 16 -0.846277034186E+03 -0.18752E-02 -0.34637E-04 3120 0.462E-02 0.331E-02
DAV: 17 -0.846278059774E+03 -0.10256E-02 -0.87948E-05 3111 0.228E-02 0.207E-02
DAV: 18 -0.846279271143E+03 -0.12114E-02 -0.58702E-05 2742 0.220E-02 0.105E-02
DAV: 19 -0.846279591669E+03 -0.32053E-03 -0.25729E-05 2436 0.136E-02 0.705E-03
DAV: 20 -0.846279782387E+03 -0.19072E-03 -0.90347E-06 1968 0.815E-03 0.440E-03
DAV: 21 -0.846279904507E+03 -0.12212E-03 -0.81756E-06 2040 0.833E-03 0.345E-03
DAV: 22 -0.846279926617E+03 -0.22110E-04 -0.42220E-06 2013 0.531E-03 0.277E-03
DAV: 23 -0.846279931742E+03 -0.51250E-05 -0.15447E-06 2004 0.265E-03
1 F= -.84627993E+03 E0= -.84628397E+03 d E =0.121260E-01