iterations/neb0_image02_iter79_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 0.423492566894E+04 0.42349E+04 -0.23866E+05 2892 0.117E+03
DAV: 2 -0.430281822828E+03 -0.46652E+04 -0.45634E+04 3357 0.329E+02
DAV: 3 -0.943368001792E+03 -0.51309E+03 -0.51087E+03 3120 0.117E+02
DAV: 4 -0.955581477226E+03 -0.12213E+02 -0.12168E+02 3183 0.195E+01
DAV: 5 -0.955982280375E+03 -0.40080E+00 -0.40025E+00 3183 0.320E+00 0.813E+01
DAV: 6 -0.847982468511E+03 0.10800E+03 -0.47040E+02 3057 0.347E+01 0.376E+01
DAV: 7 -0.847513158644E+03 0.46931E+00 -0.14404E+01 3534 0.608E+00 0.146E+01
DAV: 8 -0.847175370054E+03 0.33779E+00 -0.96042E-01 3156 0.236E+00 0.592E+00
DAV: 9 -0.847127991032E+03 0.47379E-01 -0.40772E-01 3192 0.151E+00 0.855E-01
DAV: 10 -0.847134445470E+03 -0.64544E-02 -0.72057E-02 3093 0.602E-01 0.594E-01
DAV: 11 -0.847134345668E+03 0.99802E-04 -0.66641E-03 3120 0.208E-01 0.336E-01
DAV: 12 -0.847135824833E+03 -0.14792E-02 -0.70111E-03 3039 0.240E-01 0.118E-01
DAV: 13 -0.847139464247E+03 -0.36394E-02 -0.44459E-03 3201 0.210E-01 0.135E-01
DAV: 14 -0.847143752098E+03 -0.42879E-02 -0.29244E-03 3111 0.141E-01 0.937E-02
DAV: 15 -0.847148658097E+03 -0.49060E-02 -0.12055E-03 3093 0.858E-02 0.352E-02
DAV: 16 -0.847150942820E+03 -0.22847E-02 -0.40649E-04 3129 0.476E-02 0.366E-02
DAV: 17 -0.847152014929E+03 -0.10721E-02 -0.19428E-04 3084 0.340E-02 0.249E-02
DAV: 18 -0.847152765029E+03 -0.75010E-03 -0.29577E-05 2445 0.190E-02 0.132E-02
DAV: 19 -0.847153302798E+03 -0.53777E-03 -0.36942E-05 2670 0.206E-02 0.708E-03
DAV: 20 -0.847153412930E+03 -0.11013E-03 -0.31925E-05 2679 0.148E-02 0.671E-03
DAV: 21 -0.847153445679E+03 -0.32749E-04 -0.36720E-06 2013 0.447E-03 0.593E-03
DAV: 22 -0.847153464169E+03 -0.18491E-04 -0.19512E-06 1986 0.322E-03 0.280E-03
DAV: 23 -0.847153472772E+03 -0.86025E-05 -0.15184E-06 1995 0.301E-03
1 F= -.84715347E+03 E0= -.84715734E+03 d E =0.115958E-01