iterations/neb0_image08_iter45_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 0.423679618969E+04 0.42368E+04 -0.23863E+05 2892 0.117E+03
DAV: 2 -0.428001510594E+03 -0.46648E+04 -0.45658E+04 3357 0.329E+02
DAV: 3 -0.942814742151E+03 -0.51481E+03 -0.51261E+03 3120 0.118E+02
DAV: 4 -0.955098498694E+03 -0.12284E+02 -0.12237E+02 3183 0.196E+01
DAV: 5 -0.955503409666E+03 -0.40491E+00 -0.40438E+00 3219 0.321E+00 0.813E+01
DAV: 6 -0.847541291757E+03 0.10796E+03 -0.47118E+02 3084 0.348E+01 0.376E+01
DAV: 7 -0.846931050740E+03 0.61024E+00 -0.14777E+01 3516 0.639E+00 0.148E+01
DAV: 8 -0.846637019335E+03 0.29403E+00 -0.21327E+00 3183 0.363E+00 0.607E+00
DAV: 9 -0.846536342142E+03 0.10068E+00 -0.76481E-01 3417 0.217E+00 0.151E+00
DAV: 10 -0.846498683098E+03 0.37659E-01 -0.16127E-01 3390 0.112E+00 0.106E+00
DAV: 11 -0.846478216967E+03 0.20466E-01 -0.22532E-02 3390 0.829E-01 0.101E+00
DAV: 12 -0.846474197962E+03 0.40190E-02 -0.68638E-02 4209 0.917E-01 0.121E+00
DAV: 13 -0.846461280189E+03 0.12918E-01 -0.11551E-01 3381 0.601E-01 0.671E-01
DAV: 14 -0.846458376427E+03 0.29038E-02 -0.50086E-02 3318 0.567E-01 0.655E-01
DAV: 15 -0.846453436944E+03 0.49395E-02 -0.26536E-02 3660 0.303E-01 0.285E-01
DAV: 16 -0.846452364512E+03 0.10724E-02 -0.76412E-03 3021 0.276E-01 0.225E-01
DAV: 17 -0.846452523456E+03 -0.15894E-03 -0.43752E-03 3147 0.168E-01 0.185E-01
DAV: 18 -0.846454365262E+03 -0.18418E-02 -0.22994E-03 3228 0.127E-01 0.214E-01
DAV: 19 -0.846457065145E+03 -0.26999E-02 -0.28909E-03 3228 0.149E-01 0.110E-01
DAV: 20 -0.846459576270E+03 -0.25111E-02 -0.13458E-03 3093 0.899E-02 0.123E-01
DAV: 21 -0.846462100668E+03 -0.25244E-02 -0.12976E-03 3201 0.110E-01 0.591E-02
DAV: 22 -0.846462922415E+03 -0.82175E-03 -0.46584E-04 3111 0.475E-02 0.499E-02
DAV: 23 -0.846463789100E+03 -0.86668E-03 -0.13149E-04 3012 0.316E-02 0.257E-02
DAV: 24 -0.846464730538E+03 -0.94144E-03 -0.84028E-05 2823 0.310E-02 0.176E-02
DAV: 25 -0.846465028919E+03 -0.29838E-03 -0.35683E-05 2355 0.158E-02 0.967E-03
DAV: 26 -0.846465228200E+03 -0.19928E-03 -0.12806E-05 1968 0.114E-02 0.570E-03
DAV: 27 -0.846465354306E+03 -0.12611E-03 -0.86666E-06 1968 0.993E-03 0.454E-03
DAV: 28 -0.846465390337E+03 -0.36031E-04 -0.66223E-06 1986 0.595E-03 0.403E-03
DAV: 29 -0.846465405513E+03 -0.15176E-04 -0.17726E-06 1986 0.345E-03 0.597E-03
DAV: 30 -0.846465411065E+03 -0.55511E-05 -0.15572E-06 1986 0.385E-03
1 F= -.84646541E+03 E0= -.84651473E+03 d E =0.147962E+00