iterations/neb0_image03_iter72_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 0.423666370663E+04 0.42367E+04 -0.23868E+05 2892 0.117E+03
DAV: 2 -0.431350034978E+03 -0.46680E+04 -0.45683E+04 3372 0.329E+02
DAV: 3 -0.943239349516E+03 -0.51189E+03 -0.50970E+03 3120 0.117E+02
DAV: 4 -0.955394772099E+03 -0.12155E+02 -0.12110E+02 3183 0.195E+01
DAV: 5 -0.955793945334E+03 -0.39917E+00 -0.39865E+00 3210 0.319E+00 0.813E+01
DAV: 6 -0.847782855445E+03 0.10801E+03 -0.47026E+02 3057 0.347E+01 0.377E+01
DAV: 7 -0.847319778252E+03 0.46308E+00 -0.14482E+01 3543 0.611E+00 0.146E+01
DAV: 8 -0.846984530288E+03 0.33525E+00 -0.96968E-01 3165 0.237E+00 0.593E+00
DAV: 9 -0.846937399325E+03 0.47131E-01 -0.40778E-01 3192 0.152E+00 0.854E-01
DAV: 10 -0.846944348424E+03 -0.69491E-02 -0.74448E-02 3129 0.613E-01 0.599E-01
DAV: 11 -0.846944440542E+03 -0.92118E-04 -0.68346E-03 3120 0.210E-01 0.342E-01
DAV: 12 -0.846946039163E+03 -0.15986E-02 -0.69295E-03 3066 0.240E-01 0.119E-01
DAV: 13 -0.846949836849E+03 -0.37977E-02 -0.45340E-03 3246 0.213E-01 0.135E-01
DAV: 14 -0.846954300609E+03 -0.44638E-02 -0.30184E-03 3093 0.144E-01 0.942E-02
DAV: 15 -0.846958962219E+03 -0.46616E-02 -0.11093E-03 3165 0.810E-02 0.337E-02
DAV: 16 -0.846961468513E+03 -0.25063E-02 -0.43648E-04 3111 0.490E-02 0.368E-02
DAV: 17 -0.846962569981E+03 -0.11015E-02 -0.22402E-04 3102 0.373E-02 0.259E-02
DAV: 18 -0.846963262069E+03 -0.69209E-03 -0.32183E-05 2499 0.200E-02 0.139E-02
DAV: 19 -0.846963821369E+03 -0.55930E-03 -0.42049E-05 2715 0.218E-02 0.673E-03
DAV: 20 -0.846963935143E+03 -0.11377E-03 -0.29749E-05 2616 0.142E-02 0.659E-03
DAV: 21 -0.846963974091E+03 -0.38948E-04 -0.36114E-06 2004 0.453E-03 0.580E-03
DAV: 22 -0.846963993957E+03 -0.19866E-04 -0.20635E-06 1986 0.325E-03 0.268E-03
DAV: 23 -0.846964002797E+03 -0.88397E-05 -0.16282E-06 1995 0.308E-03
1 F= -.84696400E+03 E0= -.84696787E+03 d E =0.115959E-01