iterations/neb0_image04_iter83_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 0.423681144132E+04 0.42368E+04 -0.23866E+05 2892 0.117E+03
DAV: 2 -0.426957022492E+03 -0.46638E+04 -0.45662E+04 3342 0.329E+02
DAV: 3 -0.942867807680E+03 -0.51591E+03 -0.51365E+03 3120 0.118E+02
DAV: 4 -0.955278550713E+03 -0.12411E+02 -0.12363E+02 3183 0.197E+01
DAV: 5 -0.955687558591E+03 -0.40901E+00 -0.40846E+00 3210 0.322E+00 0.812E+01
DAV: 6 -0.847656269724E+03 0.10803E+03 -0.47057E+02 3066 0.347E+01 0.376E+01
DAV: 7 -0.847199483485E+03 0.45679E+00 -0.14437E+01 3543 0.608E+00 0.146E+01
DAV: 8 -0.846865860787E+03 0.33362E+00 -0.96448E-01 3174 0.236E+00 0.593E+00
DAV: 9 -0.846816377509E+03 0.49483E-01 -0.40871E-01 3192 0.150E+00 0.853E-01
DAV: 10 -0.846821283859E+03 -0.49063E-02 -0.72284E-02 3111 0.601E-01 0.592E-01
DAV: 11 -0.846820301151E+03 0.98271E-03 -0.65140E-03 3129 0.208E-01 0.339E-01
DAV: 12 -0.846820431588E+03 -0.13044E-03 -0.72737E-03 3066 0.247E-01 0.119E-01
DAV: 13 -0.846823114029E+03 -0.26824E-02 -0.43918E-03 3156 0.212E-01 0.137E-01
DAV: 14 -0.846826864295E+03 -0.37503E-02 -0.29633E-03 3084 0.143E-01 0.967E-02
DAV: 15 -0.846831525834E+03 -0.46615E-02 -0.11422E-03 3066 0.897E-02 0.353E-02
DAV: 16 -0.846833777340E+03 -0.22515E-02 -0.46081E-04 3102 0.501E-02 0.371E-02
DAV: 17 -0.846834942847E+03 -0.11655E-02 -0.19454E-04 3111 0.342E-02 0.241E-02
DAV: 18 -0.846835714240E+03 -0.77139E-03 -0.29181E-05 2355 0.182E-02 0.130E-02
DAV: 19 -0.846836288169E+03 -0.57393E-03 -0.38747E-05 2652 0.200E-02 0.748E-03
DAV: 20 -0.846836399422E+03 -0.11125E-03 -0.31218E-05 2652 0.143E-02 0.648E-03
DAV: 21 -0.846836438013E+03 -0.38591E-04 -0.37015E-06 2004 0.446E-03 0.599E-03
DAV: 22 -0.846836458149E+03 -0.20136E-04 -0.20575E-06 1986 0.328E-03 0.296E-03
DAV: 23 -0.846836465180E+03 -0.70309E-05 -0.17060E-06 1995 0.291E-03
1 F= -.84683647E+03 E0= -.84684033E+03 d E =0.115958E-01