iterations/neb0_image01_iter64_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 0.423187881803E+04 0.42319E+04 -0.23864E+05 2892 0.117E+03
DAV: 2 -0.430608175943E+03 -0.46625E+04 -0.45595E+04 3360 0.329E+02
DAV: 3 -0.943467621304E+03 -0.51286E+03 -0.51064E+03 3120 0.117E+02
DAV: 4 -0.955687683779E+03 -0.12220E+02 -0.12175E+02 3192 0.195E+01
DAV: 5 -0.956083214229E+03 -0.39553E+00 -0.39500E+00 3201 0.318E+00 0.813E+01
DAV: 6 -0.848050405924E+03 0.10803E+03 -0.47090E+02 3066 0.347E+01 0.376E+01
DAV: 7 -0.847586516209E+03 0.46389E+00 -0.14387E+01 3543 0.606E+00 0.146E+01
DAV: 8 -0.847249057098E+03 0.33746E+00 -0.96048E-01 3156 0.237E+00 0.592E+00
DAV: 9 -0.847202845356E+03 0.46212E-01 -0.41136E-01 3192 0.151E+00 0.856E-01
DAV: 10 -0.847209317409E+03 -0.64721E-02 -0.70176E-02 3129 0.594E-01 0.591E-01
DAV: 11 -0.847209156657E+03 0.16075E-03 -0.64346E-03 3120 0.207E-01 0.331E-01
DAV: 12 -0.847210640037E+03 -0.14834E-02 -0.70380E-03 3048 0.245E-01 0.117E-01
DAV: 13 -0.847214079556E+03 -0.34395E-02 -0.44139E-03 3192 0.210E-01 0.135E-01
DAV: 14 -0.847218061046E+03 -0.39815E-02 -0.27679E-03 3129 0.136E-01 0.938E-02
DAV: 15 -0.847223042557E+03 -0.49815E-02 -0.12671E-03 3048 0.875E-02 0.373E-02
DAV: 16 -0.847225186866E+03 -0.21443E-02 -0.39388E-04 3138 0.477E-02 0.371E-02
DAV: 17 -0.847226211859E+03 -0.10250E-02 -0.20315E-04 3093 0.339E-02 0.255E-02
DAV: 18 -0.847226940156E+03 -0.72830E-03 -0.27727E-05 2364 0.187E-02 0.136E-02
DAV: 19 -0.847227506732E+03 -0.56658E-03 -0.42735E-05 2724 0.215E-02 0.742E-03
DAV: 20 -0.847227597690E+03 -0.90958E-04 -0.32421E-05 2697 0.143E-02 0.687E-03
DAV: 21 -0.847227631150E+03 -0.33460E-04 -0.32733E-06 1995 0.417E-03 0.588E-03
DAV: 22 -0.847227651983E+03 -0.20833E-04 -0.20784E-06 1995 0.337E-03 0.271E-03
DAV: 23 -0.847227661200E+03 -0.92166E-05 -0.16157E-06 1977 0.315E-03
1 F= -.84722766E+03 E0= -.84723153E+03 d E =0.115958E-01