iterations/neb0_image03_iter40_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 0.423543901871E+04 0.42354E+04 -0.23867E+05 2892 0.117E+03
DAV: 2 -0.430096770574E+03 -0.46655E+04 -0.45664E+04 3363 0.329E+02
DAV: 3 -0.943048356410E+03 -0.51295E+03 -0.51074E+03 3120 0.117E+02
DAV: 4 -0.955293889113E+03 -0.12246E+02 -0.12200E+02 3201 0.196E+01
DAV: 5 -0.955690863312E+03 -0.39697E+00 -0.39646E+00 3210 0.319E+00 0.813E+01
DAV: 6 -0.847547651500E+03 0.10814E+03 -0.47077E+02 3057 0.347E+01 0.376E+01
DAV: 7 -0.847083414017E+03 0.46424E+00 -0.14461E+01 3534 0.610E+00 0.146E+01
DAV: 8 -0.846751023571E+03 0.33239E+00 -0.96552E-01 3165 0.237E+00 0.594E+00
DAV: 9 -0.846706936149E+03 0.44087E-01 -0.41052E-01 3183 0.152E+00 0.858E-01
DAV: 10 -0.846713972973E+03 -0.70368E-02 -0.74628E-02 3120 0.613E-01 0.601E-01
DAV: 11 -0.846713943305E+03 0.29668E-04 -0.67185E-03 3129 0.208E-01 0.346E-01
DAV: 12 -0.846715279567E+03 -0.13363E-02 -0.69896E-03 3048 0.243E-01 0.120E-01
DAV: 13 -0.846718745018E+03 -0.34655E-02 -0.44164E-03 3228 0.213E-01 0.136E-01
DAV: 14 -0.846722916948E+03 -0.41719E-02 -0.30146E-03 3093 0.145E-01 0.960E-02
DAV: 15 -0.846727539319E+03 -0.46224E-02 -0.11396E-03 3174 0.843E-02 0.348E-02
DAV: 16 -0.846730028414E+03 -0.24891E-02 -0.43971E-04 3084 0.501E-02 0.379E-02
DAV: 17 -0.846731097624E+03 -0.10692E-02 -0.24274E-04 3111 0.387E-02 0.265E-02
DAV: 18 -0.846731743572E+03 -0.64595E-03 -0.31838E-05 2490 0.197E-02 0.143E-02
DAV: 19 -0.846732339634E+03 -0.59606E-03 -0.42803E-05 2715 0.225E-02 0.712E-03
DAV: 20 -0.846732444081E+03 -0.10445E-03 -0.32557E-05 2751 0.142E-02 0.683E-03
DAV: 21 -0.846732488031E+03 -0.43950E-04 -0.31391E-06 1995 0.449E-03 0.578E-03
DAV: 22 -0.846732511801E+03 -0.23770E-04 -0.23929E-06 1986 0.356E-03 0.250E-03
DAV: 23 -0.846732521327E+03 -0.95259E-05 -0.15194E-06 1986 0.308E-03
1 F= -.84673252E+03 E0= -.84673639E+03 d E =0.115959E-01