iterations/neb0_image09_iter29_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 0.423626919416E+04 0.42363E+04 -0.23863E+05 2892 0.117E+03
DAV: 2 -0.426496534382E+03 -0.46628E+04 -0.45624E+04 3357 0.329E+02
DAV: 3 -0.942840956809E+03 -0.51634E+03 -0.51414E+03 3120 0.118E+02
DAV: 4 -0.955221392656E+03 -0.12380E+02 -0.12335E+02 3183 0.197E+01
DAV: 5 -0.955629123686E+03 -0.40773E+00 -0.40719E+00 3192 0.323E+00 0.812E+01
DAV: 6 -0.847654567578E+03 0.10797E+03 -0.47136E+02 3093 0.348E+01 0.376E+01
DAV: 7 -0.847040125408E+03 0.61444E+00 -0.14772E+01 3525 0.638E+00 0.148E+01
DAV: 8 -0.846715098699E+03 0.32503E+00 -0.19814E+00 3183 0.369E+00 0.607E+00
DAV: 9 -0.846618704280E+03 0.96394E-01 -0.74532E-01 3282 0.212E+00 0.136E+00
DAV: 10 -0.846600959054E+03 0.17745E-01 -0.14887E-01 3120 0.959E-01 0.115E+00
DAV: 11 -0.846585040288E+03 0.15919E-01 -0.31770E-02 3723 0.682E-01 0.106E+00
DAV: 12 -0.846563528481E+03 0.21512E-01 -0.23146E-02 3993 0.888E-01 0.101E+00
DAV: 13 -0.846555809168E+03 0.77193E-02 -0.96610E-02 3669 0.501E-01 0.510E-01
DAV: 14 -0.846550795973E+03 0.50132E-02 -0.24459E-02 3102 0.455E-01 0.531E-01
DAV: 15 -0.846549553760E+03 0.12422E-02 -0.37313E-02 3714 0.344E-01 0.348E-01
DAV: 16 -0.846550145025E+03 -0.59126E-03 -0.41457E-02 3129 0.519E-01 0.548E-01
DAV: 17 -0.846546190943E+03 0.39541E-02 -0.12353E-02 3300 0.210E-01 0.249E-01
DAV: 18 -0.846547706010E+03 -0.15151E-02 -0.58085E-03 3075 0.192E-01 0.162E-01
DAV: 19 -0.846549981159E+03 -0.22751E-02 -0.22521E-03 3048 0.156E-01 0.111E-01
DAV: 20 -0.846553514556E+03 -0.35334E-02 -0.24918E-03 3183 0.158E-01 0.132E-01
DAV: 21 -0.846555816326E+03 -0.23018E-02 -0.11429E-03 3093 0.794E-02 0.756E-02
DAV: 22 -0.846557247483E+03 -0.14312E-02 -0.34848E-04 3129 0.509E-02 0.451E-02
DAV: 23 -0.846558252322E+03 -0.10048E-02 -0.19887E-04 3093 0.305E-02 0.253E-02
DAV: 24 -0.846559319994E+03 -0.10677E-02 -0.11112E-04 2832 0.275E-02 0.300E-02
DAV: 25 -0.846559675768E+03 -0.35577E-03 -0.69262E-05 2670 0.275E-02 0.104E-02
DAV: 26 -0.846559921361E+03 -0.24559E-03 -0.24870E-05 2022 0.155E-02 0.134E-02
DAV: 27 -0.846560007613E+03 -0.86252E-04 -0.10932E-05 1986 0.843E-03 0.418E-03
DAV: 28 -0.846560052047E+03 -0.44434E-04 -0.58515E-06 1959 0.578E-03 0.509E-03
DAV: 29 -0.846560068984E+03 -0.16937E-04 -0.26682E-06 1995 0.335E-03 0.383E-03
DAV: 30 -0.846560073634E+03 -0.46495E-05 -0.97057E-07 1995 0.234E-03
1 F= -.84656007E+03 E0= -.84660945E+03 d E =0.148129E+00