iterations/neb0_image08_iter37_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 0.423662656780E+04 0.42366E+04 -0.23863E+05 2892 0.117E+03
DAV: 2 -0.428017449532E+03 -0.46646E+04 -0.45658E+04 3357 0.329E+02
DAV: 3 -0.942818311191E+03 -0.51480E+03 -0.51259E+03 3120 0.118E+02
DAV: 4 -0.955101107796E+03 -0.12283E+02 -0.12237E+02 3183 0.196E+01
DAV: 5 -0.955505625494E+03 -0.40452E+00 -0.40399E+00 3210 0.321E+00 0.812E+01
DAV: 6 -0.847524934490E+03 0.10798E+03 -0.47115E+02 3093 0.348E+01 0.376E+01
DAV: 7 -0.846893992530E+03 0.63094E+00 -0.14750E+01 3516 0.646E+00 0.148E+01
DAV: 8 -0.846584573834E+03 0.30942E+00 -0.14080E+00 3210 0.309E+00 0.611E+00
DAV: 9 -0.846568467564E+03 0.16106E-01 -0.85179E-01 3831 0.277E+00 0.183E+00
DAV: 10 -0.846496970336E+03 0.71497E-01 -0.24339E-01 3471 0.136E+00 0.134E+00
DAV: 11 -0.846471251562E+03 0.25719E-01 -0.11095E-01 3408 0.108E+00 0.144E+00
DAV: 12 -0.846456733176E+03 0.14518E-01 -0.59092E-02 3840 0.800E-01 0.989E-01
DAV: 13 -0.846454298944E+03 0.24342E-02 -0.13365E-01 3327 0.664E-01 0.125E+00
DAV: 14 -0.846439607001E+03 0.14692E-01 -0.49550E-02 3624 0.464E-01 0.529E-01
DAV: 15 -0.846438199925E+03 0.14071E-02 -0.13593E-02 3066 0.289E-01 0.539E-01
DAV: 16 -0.846435253504E+03 0.29464E-02 -0.15923E-02 3831 0.294E-01 0.381E-01
DAV: 17 -0.846435262461E+03 -0.89577E-05 -0.13987E-02 3534 0.224E-01 0.373E-01
DAV: 18 -0.846435799936E+03 -0.53747E-03 -0.27520E-03 3048 0.151E-01 0.243E-01
DAV: 19 -0.846438667443E+03 -0.28675E-02 -0.23085E-03 3084 0.149E-01 0.999E-02
DAV: 20 -0.846441654949E+03 -0.29875E-02 -0.17041E-03 3093 0.955E-02 0.885E-02
DAV: 21 -0.846443906183E+03 -0.22512E-02 -0.41493E-04 3165 0.502E-02 0.957E-02
DAV: 22 -0.846445581541E+03 -0.16754E-02 -0.42491E-04 3291 0.468E-02 0.384E-02
DAV: 23 -0.846446571685E+03 -0.99014E-03 -0.18588E-04 3093 0.289E-02 0.390E-02
DAV: 24 -0.846447130080E+03 -0.55839E-03 -0.85803E-05 2823 0.187E-02 0.123E-02
DAV: 25 -0.846447540573E+03 -0.41049E-03 -0.31144E-05 2409 0.139E-02 0.118E-02
DAV: 26 -0.846447685487E+03 -0.14491E-03 -0.73971E-06 1986 0.782E-03 0.969E-03
DAV: 27 -0.846447787679E+03 -0.10219E-03 -0.56959E-06 1977 0.716E-03 0.391E-03
DAV: 28 -0.846447826568E+03 -0.38889E-04 -0.48356E-06 1986 0.594E-03 0.366E-03
DAV: 29 -0.846447839501E+03 -0.12933E-04 -0.17710E-06 1986 0.328E-03 0.281E-03
DAV: 30 -0.846447844654E+03 -0.51531E-05 -0.83100E-07 1986 0.208E-03
1 F= -.84644784E+03 E0= -.84649648E+03 d E =0.145917E+00