iterations/neb0_image03_iter80_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 0.423662401365E+04 0.42366E+04 -0.23868E+05 2892 0.117E+03
DAV: 2 -0.431397549250E+03 -0.46680E+04 -0.45677E+04 3372 0.329E+02
DAV: 3 -0.943255998040E+03 -0.51186E+03 -0.50966E+03 3120 0.117E+02
DAV: 4 -0.955414449036E+03 -0.12158E+02 -0.12114E+02 3192 0.195E+01
DAV: 5 -0.955807991955E+03 -0.39354E+00 -0.39304E+00 3210 0.317E+00 0.813E+01
DAV: 6 -0.847838082985E+03 0.10797E+03 -0.47020E+02 3057 0.347E+01 0.376E+01
DAV: 7 -0.847372938975E+03 0.46514E+00 -0.14426E+01 3534 0.610E+00 0.146E+01
DAV: 8 -0.847037418341E+03 0.33552E+00 -0.96381E-01 3165 0.237E+00 0.593E+00
DAV: 9 -0.846990185294E+03 0.47233E-01 -0.40635E-01 3192 0.151E+00 0.854E-01
DAV: 10 -0.846996916763E+03 -0.67315E-02 -0.73755E-02 3120 0.611E-01 0.598E-01
DAV: 11 -0.846996984232E+03 -0.67469E-04 -0.67626E-03 3120 0.210E-01 0.340E-01
DAV: 12 -0.846998504147E+03 -0.15199E-02 -0.69012E-03 3057 0.240E-01 0.119E-01
DAV: 13 -0.847002322310E+03 -0.38182E-02 -0.45307E-03 3246 0.213E-01 0.135E-01
DAV: 14 -0.847006756601E+03 -0.44343E-02 -0.29965E-03 3084 0.143E-01 0.935E-02
DAV: 15 -0.847011351544E+03 -0.45949E-02 -0.10920E-03 3138 0.806E-02 0.335E-02
DAV: 16 -0.847013816020E+03 -0.24645E-02 -0.43064E-04 3102 0.483E-02 0.366E-02
DAV: 17 -0.847014920026E+03 -0.11040E-02 -0.21306E-04 3102 0.362E-02 0.254E-02
DAV: 18 -0.847015624992E+03 -0.70497E-03 -0.30933E-05 2418 0.195E-02 0.138E-02
DAV: 19 -0.847016185628E+03 -0.56064E-03 -0.41672E-05 2706 0.215E-02 0.682E-03
DAV: 20 -0.847016300177E+03 -0.11455E-03 -0.30188E-05 2634 0.143E-02 0.663E-03
DAV: 21 -0.847016337750E+03 -0.37573E-04 -0.36744E-06 2004 0.451E-03 0.588E-03
DAV: 22 -0.847016356216E+03 -0.18466E-04 -0.19386E-06 2004 0.314E-03 0.286E-03
DAV: 23 -0.847016364802E+03 -0.85858E-05 -0.16702E-06 1986 0.305E-03
1 F= -.84701636E+03 E0= -.84702023E+03 d E =0.115959E-01