iterations/neb0_image07_iter81_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 0.423778203179E+04 0.42378E+04 -0.23863E+05 2892 0.117E+03
DAV: 2 -0.429001359018E+03 -0.46668E+04 -0.45689E+04 3375 0.329E+02
DAV: 3 -0.942801521477E+03 -0.51380E+03 -0.51159E+03 3120 0.117E+02
DAV: 4 -0.955032919156E+03 -0.12231E+02 -0.12186E+02 3183 0.195E+01
DAV: 5 -0.955433574217E+03 -0.40066E+00 -0.40011E+00 3183 0.320E+00 0.812E+01
DAV: 6 -0.847389732903E+03 0.10804E+03 -0.47064E+02 3066 0.347E+01 0.376E+01
DAV: 7 -0.846892432250E+03 0.49730E+00 -0.14682E+01 3507 0.629E+00 0.147E+01
DAV: 8 -0.846538730997E+03 0.35370E+00 -0.10755E+00 3165 0.251E+00 0.591E+00
DAV: 9 -0.846466259323E+03 0.72472E-01 -0.54614E-01 3147 0.186E+00 0.180E+00
DAV: 10 -0.846444727527E+03 0.21532E-01 -0.91120E-02 3687 0.115E+00 0.149E+00
DAV: 11 -0.846461800694E+03 -0.17073E-01 -0.37061E-02 3570 0.953E-01 0.127E+00
DAV: 12 -0.846428218400E+03 0.33582E-01 -0.14601E-02 3426 0.531E-01 0.118E+00
DAV: 13 -0.846415747248E+03 0.12471E-01 -0.86399E-02 3732 0.543E-01 0.553E-01
DAV: 14 -0.846413732328E+03 0.20149E-02 -0.23152E-02 3174 0.432E-01 0.654E-01
DAV: 15 -0.846407808230E+03 0.59241E-02 -0.54882E-02 3687 0.530E-01 0.562E-01
DAV: 16 -0.846405668224E+03 0.21400E-02 -0.13240E-02 3012 0.248E-01 0.409E-01
DAV: 17 -0.846404541343E+03 0.11269E-02 -0.41366E-03 3417 0.199E-01 0.157E-01
DAV: 18 -0.846406023726E+03 -0.14824E-02 -0.22219E-03 3066 0.137E-01 0.111E-01
DAV: 19 -0.846408526908E+03 -0.25032E-02 -0.14384E-03 3102 0.120E-01 0.175E-01
DAV: 20 -0.846411114871E+03 -0.25880E-02 -0.12227E-03 3228 0.969E-02 0.125E-01
DAV: 21 -0.846413594723E+03 -0.24799E-02 -0.11543E-03 3147 0.813E-02 0.492E-02
DAV: 22 -0.846415424047E+03 -0.18293E-02 -0.52944E-04 3138 0.592E-02 0.774E-02
DAV: 23 -0.846416081928E+03 -0.65788E-03 -0.18726E-04 3336 0.362E-02 0.558E-02
DAV: 24 -0.846416351961E+03 -0.27003E-03 -0.96969E-05 2751 0.229E-02 0.213E-02
DAV: 25 -0.846416789910E+03 -0.43795E-03 -0.61703E-05 2841 0.179E-02 0.172E-02
DAV: 26 -0.846417018538E+03 -0.22863E-03 -0.19121E-05 2040 0.119E-02 0.919E-03
DAV: 27 -0.846417121545E+03 -0.10301E-03 -0.10708E-05 1977 0.125E-02 0.120E-02
DAV: 28 -0.846417151285E+03 -0.29740E-04 -0.11221E-05 1995 0.704E-03 0.518E-03
DAV: 29 -0.846417168133E+03 -0.16848E-04 -0.33833E-06 1977 0.385E-03 0.563E-03
DAV: 30 -0.846417177914E+03 -0.97810E-05 -0.20385E-06 1986 0.357E-03
1 F= -.84641718E+03 E0= -.84646490E+03 d E =0.143168E+00