./iterations/neb0_image01_iter46_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 0.423142409870E+04 0.42314E+04 -0.23863E+05 2892 0.117E+03
DAV: 2 -0.430684833599E+03 -0.46621E+04 -0.45591E+04 3360 0.329E+02
DAV: 3 -0.943467659785E+03 -0.51278E+03 -0.51057E+03 3120 0.117E+02
DAV: 4 -0.955680896664E+03 -0.12213E+02 -0.12168E+02 3183 0.195E+01
DAV: 5 -0.956082198757E+03 -0.40130E+00 -0.40075E+00 3192 0.320E+00 0.812E+01
DAV: 6 -0.848033696401E+03 0.10805E+03 -0.47100E+02 3066 0.347E+01 0.376E+01
DAV: 7 -0.847570704397E+03 0.46299E+00 -0.14395E+01 3543 0.606E+00 0.146E+01
DAV: 8 -0.847233962887E+03 0.33674E+00 -0.96241E-01 3156 0.237E+00 0.592E+00
DAV: 9 -0.847188243109E+03 0.45720E-01 -0.41049E-01 3201 0.151E+00 0.856E-01
DAV: 10 -0.847194728820E+03 -0.64857E-02 -0.70468E-02 3129 0.596E-01 0.591E-01
DAV: 11 -0.847194570092E+03 0.15873E-03 -0.64650E-03 3120 0.207E-01 0.333E-01
DAV: 12 -0.847196001606E+03 -0.14315E-02 -0.70125E-03 3057 0.245E-01 0.117E-01
DAV: 13 -0.847199403713E+03 -0.34021E-02 -0.44154E-03 3183 0.211E-01 0.135E-01
DAV: 14 -0.847203368204E+03 -0.39645E-02 -0.28194E-03 3129 0.138E-01 0.943E-02
DAV: 15 -0.847208212712E+03 -0.48445E-02 -0.12194E-03 3048 0.862E-02 0.363E-02
DAV: 16 -0.847210441860E+03 -0.22291E-02 -0.40332E-04 3129 0.481E-02 0.370E-02
DAV: 17 -0.847211512818E+03 -0.10710E-02 -0.21231E-04 3084 0.349E-02 0.257E-02
DAV: 18 -0.847212213861E+03 -0.70104E-03 -0.28596E-05 2391 0.192E-02 0.136E-02
DAV: 19 -0.847212774305E+03 -0.56044E-03 -0.42862E-05 2724 0.216E-02 0.717E-03
DAV: 20 -0.847212862025E+03 -0.87719E-04 -0.30291E-05 2634 0.137E-02 0.669E-03
DAV: 21 -0.847212897915E+03 -0.35890E-04 -0.31757E-06 2004 0.418E-03 0.577E-03
DAV: 22 -0.847212918761E+03 -0.20846E-04 -0.21361E-06 1995 0.344E-03 0.266E-03
DAV: 23 -0.847212927266E+03 -0.85054E-05 -0.16486E-06 1995 0.315E-03
1 F= -.84721293E+03 E0= -.84721679E+03 d E =0.115958E-01