iterations/neb0_image08_iter38_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 0.423677228703E+04 0.42368E+04 -0.23863E+05 2892 0.117E+03
DAV: 2 -0.428055773862E+03 -0.46648E+04 -0.45661E+04 3357 0.329E+02
DAV: 3 -0.942839987400E+03 -0.51478E+03 -0.51257E+03 3120 0.118E+02
DAV: 4 -0.955120192562E+03 -0.12280E+02 -0.12234E+02 3183 0.196E+01
DAV: 5 -0.955524537844E+03 -0.40435E+00 -0.40381E+00 3210 0.321E+00 0.812E+01
DAV: 6 -0.847527931257E+03 0.10800E+03 -0.47123E+02 3093 0.348E+01 0.376E+01
DAV: 7 -0.846892108110E+03 0.63582E+00 -0.14757E+01 3525 0.647E+00 0.148E+01
DAV: 8 -0.846582877382E+03 0.30923E+00 -0.14365E+00 3183 0.309E+00 0.611E+00
DAV: 9 -0.846573676476E+03 0.92009E-02 -0.87670E-01 3867 0.282E+00 0.187E+00
DAV: 10 -0.846499585165E+03 0.74091E-01 -0.25474E-01 3444 0.136E+00 0.134E+00
DAV: 11 -0.846473185346E+03 0.26400E-01 -0.14762E-01 3354 0.114E+00 0.151E+00
DAV: 12 -0.846458824532E+03 0.14361E-01 -0.53206E-02 3759 0.822E-01 0.109E+00
DAV: 13 -0.846444887633E+03 0.13937E-01 -0.70162E-02 3192 0.512E-01 0.797E-01
DAV: 14 -0.846438672907E+03 0.62147E-02 -0.43452E-02 3678 0.446E-01 0.522E-01
DAV: 15 -0.846436331260E+03 0.23416E-02 -0.23440E-02 3381 0.328E-01 0.516E-01
DAV: 16 -0.846437178336E+03 -0.84708E-03 -0.37823E-02 3732 0.323E-01 0.780E-01
DAV: 17 -0.846431585307E+03 0.55930E-02 -0.69196E-03 3489 0.236E-01 0.257E-01
DAV: 18 -0.846433437206E+03 -0.18519E-02 -0.31537E-03 3048 0.161E-01 0.149E-01
DAV: 19 -0.846436368434E+03 -0.29312E-02 -0.22739E-03 3066 0.133E-01 0.161E-01
DAV: 20 -0.846439537708E+03 -0.31693E-02 -0.95308E-04 3138 0.897E-02 0.934E-02
DAV: 21 -0.846441774703E+03 -0.22370E-02 -0.62951E-04 3093 0.557E-02 0.654E-02
DAV: 22 -0.846443372375E+03 -0.15977E-02 -0.19722E-04 3129 0.351E-02 0.530E-02
DAV: 23 -0.846444594015E+03 -0.12216E-02 -0.12393E-04 2967 0.269E-02 0.345E-02
DAV: 24 -0.846445139768E+03 -0.54575E-03 -0.67630E-05 2850 0.202E-02 0.307E-02
DAV: 25 -0.846445456416E+03 -0.31665E-03 -0.35017E-05 2013 0.129E-02 0.123E-02
DAV: 26 -0.846445714692E+03 -0.25828E-03 -0.27555E-05 2094 0.106E-02 0.147E-02
DAV: 27 -0.846445805451E+03 -0.90759E-04 -0.85557E-06 1986 0.934E-03 0.716E-03
DAV: 28 -0.846445846365E+03 -0.40914E-04 -0.59547E-06 1986 0.681E-03 0.316E-03
DAV: 29 -0.846445863757E+03 -0.17392E-04 -0.18095E-06 1986 0.325E-03 0.268E-03
DAV: 30 -0.846445869308E+03 -0.55507E-05 -0.88650E-07 1995 0.198E-03
1 F= -.84644587E+03 E0= -.84649464E+03 d E =0.146320E+00