iterations/neb0_image06_iter70_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 0.423961448548E+04 0.42396E+04 -0.23863E+05 2892 0.117E+03
DAV: 2 -0.428458601697E+03 -0.46681E+04 -0.45710E+04 3375 0.329E+02
DAV: 3 -0.942480344726E+03 -0.51402E+03 -0.51179E+03 3120 0.117E+02
DAV: 4 -0.954727391323E+03 -0.12247E+02 -0.12201E+02 3192 0.196E+01
DAV: 5 -0.955128343028E+03 -0.40095E+00 -0.40042E+00 3174 0.320E+00 0.812E+01
DAV: 6 -0.847189419878E+03 0.10794E+03 -0.46993E+02 3057 0.347E+01 0.375E+01
DAV: 7 -0.846652895649E+03 0.53652E+00 -0.14805E+01 3525 0.645E+00 0.147E+01
DAV: 8 -0.846310793633E+03 0.34210E+00 -0.13206E+00 3147 0.272E+00 0.586E+00
DAV: 9 -0.846243489441E+03 0.67304E-01 -0.54518E-01 3147 0.172E+00 0.101E+00
DAV: 10 -0.846238392149E+03 0.50973E-02 -0.62658E-02 3129 0.584E-01 0.702E-01
DAV: 11 -0.846231868178E+03 0.65240E-02 -0.19641E-02 3138 0.329E-01 0.344E-01
DAV: 12 -0.846228389353E+03 0.34788E-02 -0.37093E-03 3228 0.210E-01 0.144E-01
DAV: 13 -0.846227736304E+03 0.65305E-03 -0.48407E-03 3120 0.242E-01 0.128E-01
DAV: 14 -0.846231575805E+03 -0.38395E-02 -0.33703E-03 3102 0.152E-01 0.756E-02
DAV: 15 -0.846235735237E+03 -0.41594E-02 -0.94380E-04 3165 0.809E-02 0.420E-02
DAV: 16 -0.846237984198E+03 -0.22490E-02 -0.43988E-04 3111 0.497E-02 0.346E-02
DAV: 17 -0.846239818584E+03 -0.18344E-02 -0.12360E-04 3048 0.292E-02 0.188E-02
DAV: 18 -0.846240755476E+03 -0.93689E-03 -0.71567E-05 2931 0.265E-02 0.997E-03
DAV: 19 -0.846241092447E+03 -0.33697E-03 -0.44922E-05 2958 0.165E-02 0.800E-03
DAV: 20 -0.846241228139E+03 -0.13569E-03 -0.53331E-06 2040 0.658E-03 0.596E-03
DAV: 21 -0.846241307670E+03 -0.79530E-04 -0.57325E-06 1977 0.754E-03 0.309E-03
DAV: 22 -0.846241337512E+03 -0.29842E-04 -0.59832E-06 2049 0.821E-03 0.208E-03
DAV: 23 -0.846241339765E+03 -0.22529E-05 -0.40967E-06 2031 0.568E-03
1 F= -.84624134E+03 E0= -.84624589E+03 d E =0.136585E-01