iterations/neb0_image01_iter10_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 0.422948500875E+04 0.42295E+04 -0.23862E+05 2892 0.117E+03
DAV: 2 -0.430852591129E+03 -0.46603E+04 -0.45571E+04 3360 0.329E+02
DAV: 3 -0.943383838258E+03 -0.51253E+03 -0.51033E+03 3120 0.117E+02
DAV: 4 -0.955590709221E+03 -0.12207E+02 -0.12162E+02 3174 0.195E+01
DAV: 5 -0.955992449521E+03 -0.40174E+00 -0.40118E+00 3192 0.320E+00 0.812E+01
DAV: 6 -0.847816413845E+03 0.10818E+03 -0.47162E+02 3057 0.347E+01 0.376E+01
DAV: 7 -0.847349223614E+03 0.46719E+00 -0.14392E+01 3543 0.607E+00 0.146E+01
DAV: 8 -0.847017691227E+03 0.33153E+00 -0.95866E-01 3156 0.236E+00 0.593E+00
DAV: 9 -0.846976412833E+03 0.41278E-01 -0.40949E-01 3192 0.149E+00 0.855E-01
DAV: 10 -0.846983429661E+03 -0.70168E-02 -0.68598E-02 3102 0.583E-01 0.585E-01
DAV: 11 -0.846983537445E+03 -0.10778E-03 -0.64266E-03 3129 0.208E-01 0.328E-01
DAV: 12 -0.846985219576E+03 -0.16821E-02 -0.68719E-03 3057 0.240E-01 0.115E-01
DAV: 13 -0.846988422009E+03 -0.32024E-02 -0.40397E-03 3210 0.200E-01 0.131E-01
DAV: 14 -0.846992125436E+03 -0.37034E-02 -0.25478E-03 3111 0.132E-01 0.916E-02
DAV: 15 -0.846996898578E+03 -0.47731E-02 -0.11239E-03 3057 0.872E-02 0.347E-02
DAV: 16 -0.846999054236E+03 -0.21557E-02 -0.43484E-04 3120 0.475E-02 0.353E-02
DAV: 17 -0.847000038904E+03 -0.98467E-03 -0.14466E-04 3084 0.300E-02 0.227E-02
DAV: 18 -0.847000785253E+03 -0.74635E-03 -0.27635E-05 2328 0.175E-02 0.122E-02
DAV: 19 -0.847001283957E+03 -0.49870E-03 -0.32370E-05 2580 0.193E-02 0.718E-03
DAV: 20 -0.847001388661E+03 -0.10470E-03 -0.31298E-05 2670 0.149E-02 0.658E-03
DAV: 21 -0.847001418677E+03 -0.30017E-04 -0.38249E-06 2004 0.479E-03 0.573E-03
DAV: 22 -0.847001436218E+03 -0.17540E-04 -0.19673E-06 1995 0.337E-03 0.277E-03
DAV: 23 -0.847001443910E+03 -0.76921E-05 -0.14278E-06 1977 0.297E-03
1 F= -.84700144E+03 E0= -.84700531E+03 d E =0.115958E-01