iterations/neb0_image04_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 0.423677812944E+04 0.42368E+04 -0.23866E+05 2892 0.117E+03
DAV: 2 -0.428728439201E+03 -0.46655E+04 -0.45684E+04 3351 0.329E+02
DAV: 3 -0.942917928306E+03 -0.51419E+03 -0.51195E+03 3120 0.117E+02
DAV: 4 -0.955247339126E+03 -0.12329E+02 -0.12283E+02 3183 0.196E+01
DAV: 5 -0.955652832208E+03 -0.40549E+00 -0.40495E+00 3210 0.321E+00 0.812E+01
DAV: 6 -0.847649432453E+03 0.10800E+03 -0.47045E+02 3066 0.347E+01 0.376E+01
DAV: 7 -0.847191778781E+03 0.45765E+00 -0.14432E+01 3543 0.609E+00 0.146E+01
DAV: 8 -0.846856952925E+03 0.33483E+00 -0.96598E-01 3174 0.236E+00 0.593E+00
DAV: 9 -0.846806684297E+03 0.50269E-01 -0.40854E-01 3192 0.150E+00 0.853E-01
DAV: 10 -0.846811539313E+03 -0.48550E-02 -0.72843E-02 3111 0.604E-01 0.594E-01
DAV: 11 -0.846810535965E+03 0.10033E-02 -0.65472E-03 3120 0.209E-01 0.340E-01
DAV: 12 -0.846810630778E+03 -0.94813E-04 -0.72894E-03 3075 0.248E-01 0.119E-01
DAV: 13 -0.846813322955E+03 -0.26922E-02 -0.44398E-03 3165 0.214E-01 0.137E-01
DAV: 14 -0.846817107212E+03 -0.37843E-02 -0.30162E-03 3102 0.145E-01 0.970E-02
DAV: 15 -0.846821790248E+03 -0.46830E-02 -0.11779E-03 3057 0.904E-02 0.360E-02
DAV: 16 -0.846824015726E+03 -0.22255E-02 -0.44967E-04 3102 0.502E-02 0.373E-02
DAV: 17 -0.846825183575E+03 -0.11678E-02 -0.20485E-04 3111 0.348E-02 0.247E-02
DAV: 18 -0.846825952970E+03 -0.76940E-03 -0.29108E-05 2391 0.185E-02 0.133E-02
DAV: 19 -0.846826538618E+03 -0.58565E-03 -0.40220E-05 2652 0.205E-02 0.742E-03
DAV: 20 -0.846826647862E+03 -0.10924E-03 -0.31675E-05 2679 0.142E-02 0.663E-03
DAV: 21 -0.846826687086E+03 -0.39224E-04 -0.35371E-06 1995 0.434E-03 0.601E-03
DAV: 22 -0.846826707856E+03 -0.20770E-04 -0.21370E-06 2004 0.328E-03 0.286E-03
DAV: 23 -0.846826715282E+03 -0.74266E-05 -0.16638E-06 1977 0.287E-03
1 F= -.84682672E+03 E0= -.84683058E+03 d E =0.115958E-01