iterations/neb0_image01_iter32_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 0.423094676813E+04 0.42309E+04 -0.23863E+05 2892 0.117E+03
DAV: 2 -0.430787318339E+03 -0.46617E+04 -0.45586E+04 3360 0.329E+02
DAV: 3 -0.943463864374E+03 -0.51268E+03 -0.51047E+03 3120 0.117E+02
DAV: 4 -0.955674256055E+03 -0.12210E+02 -0.12165E+02 3183 0.195E+01
DAV: 5 -0.956075974861E+03 -0.40172E+00 -0.40118E+00 3201 0.320E+00 0.812E+01
DAV: 6 -0.848017086510E+03 0.10806E+03 -0.47111E+02 3066 0.347E+01 0.376E+01
DAV: 7 -0.847554999272E+03 0.46209E+00 -0.14381E+01 3543 0.606E+00 0.146E+01
DAV: 8 -0.847219443198E+03 0.33556E+00 -0.96162E-01 3165 0.237E+00 0.592E+00
DAV: 9 -0.847175018389E+03 0.44425E-01 -0.41114E-01 3192 0.151E+00 0.857E-01
DAV: 10 -0.847181716564E+03 -0.66982E-02 -0.70591E-02 3129 0.596E-01 0.592E-01
DAV: 11 -0.847181646666E+03 0.69898E-04 -0.64599E-03 3120 0.208E-01 0.333E-01
DAV: 12 -0.847183156461E+03 -0.15098E-02 -0.69706E-03 3048 0.245E-01 0.116E-01
DAV: 13 -0.847186538663E+03 -0.33822E-02 -0.43588E-03 3201 0.211E-01 0.134E-01
DAV: 14 -0.847190434121E+03 -0.38955E-02 -0.27764E-03 3120 0.137E-01 0.937E-02
DAV: 15 -0.847195292753E+03 -0.48586E-02 -0.12470E-03 3066 0.873E-02 0.370E-02
DAV: 16 -0.847197460591E+03 -0.21678E-02 -0.39676E-04 3120 0.479E-02 0.370E-02
DAV: 17 -0.847198495007E+03 -0.10344E-02 -0.20929E-04 3084 0.344E-02 0.256E-02
DAV: 18 -0.847199199294E+03 -0.70429E-03 -0.27676E-05 2382 0.188E-02 0.136E-02
DAV: 19 -0.847199760729E+03 -0.56143E-03 -0.42191E-05 2715 0.215E-02 0.727E-03
DAV: 20 -0.847199850216E+03 -0.89486E-04 -0.31250E-05 2643 0.140E-02 0.674E-03
DAV: 21 -0.847199885234E+03 -0.35018E-04 -0.32641E-06 2004 0.421E-03 0.581E-03
DAV: 22 -0.847199906277E+03 -0.21043E-04 -0.21491E-06 1995 0.344E-03 0.265E-03
DAV: 23 -0.847199915195E+03 -0.89188E-05 -0.16432E-06 1986 0.317E-03
1 F= -.84719992E+03 E0= -.84720378E+03 d E =0.115958E-01