iterations/neb0_image04_iter61_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 0.423702179425E+04 0.42370E+04 -0.23867E+05 2892 0.117E+03
DAV: 2 -0.428688006116E+03 -0.46657E+04 -0.45693E+04 3357 0.329E+02
DAV: 3 -0.942760417343E+03 -0.51407E+03 -0.51182E+03 3120 0.117E+02
DAV: 4 -0.955083541466E+03 -0.12323E+02 -0.12277E+02 3183 0.196E+01
DAV: 5 -0.955489494340E+03 -0.40595E+00 -0.40540E+00 3210 0.322E+00 0.813E+01
DAV: 6 -0.847415334297E+03 0.10807E+03 -0.47052E+02 3066 0.347E+01 0.376E+01
DAV: 7 -0.846958268347E+03 0.45707E+00 -0.14422E+01 3534 0.608E+00 0.146E+01
DAV: 8 -0.846627381822E+03 0.33089E+00 -0.95835E-01 3165 0.236E+00 0.594E+00
DAV: 9 -0.846582032434E+03 0.45349E-01 -0.40715E-01 3192 0.151E+00 0.856E-01
DAV: 10 -0.846587798349E+03 -0.57659E-02 -0.73552E-02 3111 0.605E-01 0.598E-01
DAV: 11 -0.846587110676E+03 0.68767E-03 -0.65602E-03 3111 0.207E-01 0.346E-01
DAV: 12 -0.846587682421E+03 -0.57175E-03 -0.72253E-03 3048 0.245E-01 0.120E-01
DAV: 13 -0.846590700559E+03 -0.30181E-02 -0.44117E-03 3219 0.212E-01 0.137E-01
DAV: 14 -0.846594684242E+03 -0.39837E-02 -0.30060E-03 3111 0.145E-01 0.975E-02
DAV: 15 -0.846599406483E+03 -0.47222E-02 -0.11354E-03 3084 0.877E-02 0.346E-02
DAV: 16 -0.846601834499E+03 -0.24280E-02 -0.47161E-04 3093 0.517E-02 0.380E-02
DAV: 17 -0.846602935066E+03 -0.11006E-02 -0.22023E-04 3093 0.371E-02 0.253E-02
DAV: 18 -0.846603630637E+03 -0.69557E-03 -0.31210E-05 2472 0.191E-02 0.132E-02
DAV: 19 -0.846604229216E+03 -0.59858E-03 -0.38839E-05 2661 0.213E-02 0.711E-03
DAV: 20 -0.846604332969E+03 -0.10375E-03 -0.29307E-05 2625 0.135E-02 0.606E-03
DAV: 21 -0.846604377222E+03 -0.44253E-04 -0.30830E-06 1986 0.429E-03 0.545E-03
DAV: 22 -0.846604403154E+03 -0.25932E-04 -0.21822E-06 1977 0.349E-03 0.239E-03
DAV: 23 -0.846604411098E+03 -0.79440E-05 -0.15592E-06 1986 0.298E-03
1 F= -.84660441E+03 E0= -.84660828E+03 d E =0.115959E-01