iterations/neb0_image04_iter59_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 0.423713221578E+04 0.42371E+04 -0.23867E+05 2892 0.117E+03
DAV: 2 -0.428644881985E+03 -0.46658E+04 -0.45694E+04 3357 0.329E+02
DAV: 3 -0.942740865288E+03 -0.51410E+03 -0.51185E+03 3120 0.117E+02
DAV: 4 -0.955065417739E+03 -0.12325E+02 -0.12278E+02 3183 0.196E+01
DAV: 5 -0.955471835501E+03 -0.40642E+00 -0.40587E+00 3219 0.322E+00 0.813E+01
DAV: 6 -0.847400090692E+03 0.10807E+03 -0.47050E+02 3066 0.347E+01 0.376E+01
DAV: 7 -0.846942752218E+03 0.45734E+00 -0.14421E+01 3525 0.608E+00 0.146E+01
DAV: 8 -0.846611865883E+03 0.33089E+00 -0.95712E-01 3165 0.235E+00 0.594E+00
DAV: 9 -0.846566343586E+03 0.45522E-01 -0.40622E-01 3192 0.151E+00 0.856E-01
DAV: 10 -0.846572101039E+03 -0.57575E-02 -0.73694E-02 3111 0.606E-01 0.599E-01
DAV: 11 -0.846571420876E+03 0.68016E-03 -0.65568E-03 3111 0.207E-01 0.348E-01
DAV: 12 -0.846571984934E+03 -0.56406E-03 -0.72680E-03 3048 0.246E-01 0.120E-01
DAV: 13 -0.846574993719E+03 -0.30088E-02 -0.44378E-03 3237 0.212E-01 0.138E-01
DAV: 14 -0.846578976931E+03 -0.39832E-02 -0.30045E-03 3084 0.146E-01 0.979E-02
DAV: 15 -0.846583658560E+03 -0.46816E-02 -0.11081E-03 3102 0.864E-02 0.343E-02
DAV: 16 -0.846586166915E+03 -0.25084E-02 -0.49097E-04 3084 0.523E-02 0.383E-02
DAV: 17 -0.846587266393E+03 -0.10995E-02 -0.21902E-04 3102 0.374E-02 0.253E-02
DAV: 18 -0.846587951874E+03 -0.68548E-03 -0.31593E-05 2508 0.188E-02 0.134E-02
DAV: 19 -0.846588570128E+03 -0.61825E-03 -0.38678E-05 2643 0.212E-02 0.726E-03
DAV: 20 -0.846588678270E+03 -0.10814E-03 -0.30180E-05 2661 0.137E-02 0.597E-03
DAV: 21 -0.846588723743E+03 -0.45473E-04 -0.31129E-06 1995 0.436E-03 0.544E-03
DAV: 22 -0.846588749639E+03 -0.25896E-04 -0.21059E-06 1977 0.345E-03 0.246E-03
DAV: 23 -0.846588757752E+03 -0.81126E-05 -0.15522E-06 1995 0.297E-03
1 F= -.84658876E+03 E0= -.84659262E+03 d E =0.115959E-01