iterations/neb0_image04_iter47_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 0.423896479187E+04 0.42390E+04 -0.23869E+05 2892 0.117E+03
DAV: 2 -0.428529447743E+03 -0.46675E+04 -0.45716E+04 3357 0.329E+02
DAV: 3 -0.942741610631E+03 -0.51421E+03 -0.51197E+03 3120 0.117E+02
DAV: 4 -0.955057879966E+03 -0.12316E+02 -0.12270E+02 3192 0.196E+01
DAV: 5 -0.955463231692E+03 -0.40535E+00 -0.40480E+00 3210 0.321E+00 0.813E+01
DAV: 6 -0.847205563007E+03 0.10826E+03 -0.47074E+02 3057 0.347E+01 0.377E+01
DAV: 7 -0.846731447395E+03 0.47412E+00 -0.14525E+01 3534 0.613E+00 0.146E+01
DAV: 8 -0.846397860195E+03 0.33359E+00 -0.96943E-01 3165 0.237E+00 0.595E+00
DAV: 9 -0.846349083261E+03 0.48777E-01 -0.40975E-01 3192 0.152E+00 0.854E-01
DAV: 10 -0.846354423692E+03 -0.53404E-02 -0.75340E-02 3111 0.616E-01 0.602E-01
DAV: 11 -0.846353495196E+03 0.92850E-03 -0.66378E-03 3120 0.209E-01 0.350E-01
DAV: 12 -0.846353661230E+03 -0.16603E-03 -0.72822E-03 3075 0.246E-01 0.122E-01
DAV: 13 -0.846356639106E+03 -0.29779E-02 -0.45374E-03 3201 0.217E-01 0.139E-01
DAV: 14 -0.846360855903E+03 -0.42168E-02 -0.32842E-03 3075 0.154E-01 0.983E-02
DAV: 15 -0.846365396694E+03 -0.45408E-02 -0.10964E-03 3156 0.874E-02 0.348E-02
DAV: 16 -0.846368137402E+03 -0.27407E-02 -0.49595E-04 3084 0.539E-02 0.377E-02
DAV: 17 -0.846369306274E+03 -0.11689E-02 -0.24542E-04 3156 0.399E-02 0.263E-02
DAV: 18 -0.846369935573E+03 -0.62930E-03 -0.32896E-05 2481 0.194E-02 0.145E-02
DAV: 19 -0.846370562538E+03 -0.62697E-03 -0.41937E-05 2715 0.222E-02 0.725E-03
DAV: 20 -0.846370670039E+03 -0.10750E-03 -0.32803E-05 2724 0.142E-02 0.653E-03
DAV: 21 -0.846370719104E+03 -0.49065E-04 -0.33624E-06 1986 0.479E-03 0.561E-03
DAV: 22 -0.846370743634E+03 -0.24530E-04 -0.23927E-06 1986 0.347E-03 0.254E-03
DAV: 23 -0.846370752632E+03 -0.89978E-05 -0.15769E-06 1977 0.294E-03
1 F= -.84637075E+03 E0= -.84637462E+03 d E =0.115959E-01