iterations/neb0_image06_iter77_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 0.423868957831E+04 0.42387E+04 -0.23862E+05 2892 0.117E+03
DAV: 2 -0.428361450755E+03 -0.46671E+04 -0.45700E+04 3366 0.329E+02
DAV: 3 -0.942354976068E+03 -0.51399E+03 -0.51175E+03 3120 0.117E+02
DAV: 4 -0.954622899629E+03 -0.12268E+02 -0.12222E+02 3192 0.196E+01
DAV: 5 -0.955025563076E+03 -0.40266E+00 -0.40214E+00 3192 0.320E+00 0.811E+01
DAV: 6 -0.847124569530E+03 0.10790E+03 -0.46978E+02 3057 0.347E+01 0.375E+01
DAV: 7 -0.846684503447E+03 0.44007E+00 -0.14496E+01 3534 0.609E+00 0.146E+01
DAV: 8 -0.846369763649E+03 0.31474E+00 -0.88614E-01 3399 0.290E+00 0.617E+00
DAV: 9 -0.846282797782E+03 0.86966E-01 -0.70579E-01 3651 0.243E+00 0.128E+00
DAV: 10 -0.846272963469E+03 0.98343E-02 -0.15903E-01 3138 0.834E-01 0.110E+00
DAV: 11 -0.846242163396E+03 0.30800E-01 -0.73829E-02 3327 0.634E-01 0.103E+00
DAV: 12 -0.846230731763E+03 0.11432E-01 -0.19691E-02 3345 0.441E-01 0.522E-01
DAV: 13 -0.846229279617E+03 0.14521E-02 -0.17708E-02 3435 0.313E-01 0.420E-01
DAV: 14 -0.846227290467E+03 0.19892E-02 -0.11630E-02 3453 0.287E-01 0.480E-01
DAV: 15 -0.846230027648E+03 -0.27372E-02 -0.44129E-02 3651 0.318E-01 0.973E-01
DAV: 16 -0.846223246609E+03 0.67810E-02 -0.46626E-03 3480 0.403E-01 0.481E-01
DAV: 17 -0.846224619386E+03 -0.13728E-02 -0.74524E-03 3057 0.151E-01 0.135E-01
DAV: 18 -0.846226156837E+03 -0.15375E-02 -0.14162E-03 3039 0.103E-01 0.837E-02
DAV: 19 -0.846230388842E+03 -0.42320E-02 -0.21195E-03 3246 0.160E-01 0.277E-01
DAV: 20 -0.846232109709E+03 -0.17209E-02 -0.17184E-03 3201 0.128E-01 0.824E-02
DAV: 21 -0.846233302217E+03 -0.11925E-02 -0.63296E-04 3111 0.527E-02 0.827E-02
DAV: 22 -0.846234076467E+03 -0.77425E-03 -0.13328E-04 3093 0.256E-02 0.646E-02
DAV: 23 -0.846235171742E+03 -0.10953E-02 -0.26356E-04 3588 0.575E-02 0.444E-02
DAV: 24 -0.846235710557E+03 -0.53882E-03 -0.10814E-04 3102 0.240E-02 0.217E-02
DAV: 25 -0.846235916735E+03 -0.20618E-03 -0.33735E-05 2364 0.125E-02 0.108E-02
DAV: 26 -0.846236107640E+03 -0.19090E-03 -0.12557E-05 1986 0.109E-02 0.104E-02
DAV: 27 -0.846236216168E+03 -0.10853E-03 -0.12473E-05 2004 0.899E-03 0.133E-02
DAV: 28 -0.846236253682E+03 -0.37513E-04 -0.68662E-06 1968 0.115E-02 0.466E-03
DAV: 29 -0.846236271570E+03 -0.17888E-04 -0.89527E-06 1995 0.640E-03 0.595E-03
DAV: 30 -0.846236278213E+03 -0.66430E-05 -0.15357E-06 1968 0.295E-03
1 F= -.84623628E+03 E0= -.84627639E+03 d E =0.120326E+00