iterations/neb0_image01_iter34_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 0.423100370283E+04 0.42310E+04 -0.23863E+05 2892 0.117E+03
DAV: 2 -0.430762908967E+03 -0.46618E+04 -0.45587E+04 3360 0.329E+02
DAV: 3 -0.943463542274E+03 -0.51270E+03 -0.51049E+03 3120 0.117E+02
DAV: 4 -0.955681352167E+03 -0.12218E+02 -0.12173E+02 3192 0.195E+01
DAV: 5 -0.956077097076E+03 -0.39574E+00 -0.39522E+00 3201 0.318E+00 0.812E+01
DAV: 6 -0.848019804747E+03 0.10806E+03 -0.47111E+02 3066 0.347E+01 0.376E+01
DAV: 7 -0.847556679441E+03 0.46313E+00 -0.14382E+01 3543 0.605E+00 0.146E+01
DAV: 8 -0.847219683662E+03 0.33700E+00 -0.96008E-01 3174 0.237E+00 0.593E+00
DAV: 9 -0.847174352962E+03 0.45331E-01 -0.41296E-01 3201 0.152E+00 0.858E-01
DAV: 10 -0.847180928937E+03 -0.65760E-02 -0.70421E-02 3120 0.596E-01 0.593E-01
DAV: 11 -0.847180779222E+03 0.14972E-03 -0.64757E-03 3120 0.207E-01 0.334E-01
DAV: 12 -0.847182182635E+03 -0.14034E-02 -0.69924E-03 3066 0.246E-01 0.116E-01
DAV: 13 -0.847185563801E+03 -0.33812E-02 -0.44541E-03 3183 0.213E-01 0.134E-01
DAV: 14 -0.847189477968E+03 -0.39142E-02 -0.27943E-03 3129 0.137E-01 0.939E-02
DAV: 15 -0.847194412783E+03 -0.49348E-02 -0.12900E-03 3057 0.885E-02 0.387E-02
DAV: 16 -0.847196548602E+03 -0.21358E-02 -0.38836E-04 3138 0.485E-02 0.375E-02
DAV: 17 -0.847197574911E+03 -0.10263E-02 -0.22551E-04 3111 0.352E-02 0.264E-02
DAV: 18 -0.847198276656E+03 -0.70175E-03 -0.28947E-05 2445 0.193E-02 0.138E-02
DAV: 19 -0.847198851841E+03 -0.57518E-03 -0.42644E-05 2715 0.219E-02 0.744E-03
DAV: 20 -0.847198938914E+03 -0.87074E-04 -0.31535E-05 2670 0.139E-02 0.673E-03
DAV: 21 -0.847198974338E+03 -0.35424E-04 -0.31443E-06 2004 0.407E-03 0.576E-03
DAV: 22 -0.847198996525E+03 -0.22187E-04 -0.22083E-06 1995 0.343E-03 0.261E-03
DAV: 23 -0.847199006226E+03 -0.97008E-05 -0.16342E-06 1986 0.321E-03
1 F= -.84719901E+03 E0= -.84720287E+03 d E =0.115958E-01