iterations/neb0_image03_iter76_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 0.423691047394E+04 0.42369E+04 -0.23868E+05 2892 0.117E+03
DAV: 2 -0.431368479660E+03 -0.46683E+04 -0.45682E+04 3372 0.329E+02
DAV: 3 -0.943263052999E+03 -0.51189E+03 -0.50970E+03 3120 0.117E+02
DAV: 4 -0.955415729080E+03 -0.12153E+02 -0.12108E+02 3183 0.195E+01
DAV: 5 -0.955814722204E+03 -0.39899E+00 -0.39847E+00 3210 0.319E+00 0.813E+01
DAV: 6 -0.847811391707E+03 0.10800E+03 -0.47021E+02 3057 0.347E+01 0.377E+01
DAV: 7 -0.847345963276E+03 0.46543E+00 -0.14481E+01 3534 0.612E+00 0.146E+01
DAV: 8 -0.847010029306E+03 0.33593E+00 -0.97054E-01 3165 0.237E+00 0.593E+00
DAV: 9 -0.846961890829E+03 0.48138E-01 -0.40661E-01 3192 0.152E+00 0.854E-01
DAV: 10 -0.846968711731E+03 -0.68209E-02 -0.74687E-02 3111 0.614E-01 0.600E-01
DAV: 11 -0.846968779871E+03 -0.68140E-04 -0.68636E-03 3120 0.210E-01 0.343E-01
DAV: 12 -0.846970284297E+03 -0.15044E-02 -0.69268E-03 3057 0.240E-01 0.119E-01
DAV: 13 -0.846974086604E+03 -0.38023E-02 -0.45839E-03 3246 0.214E-01 0.136E-01
DAV: 14 -0.846978575118E+03 -0.44885E-02 -0.30477E-03 3093 0.145E-01 0.944E-02
DAV: 15 -0.846983149331E+03 -0.45742E-02 -0.10667E-03 3165 0.794E-02 0.335E-02
DAV: 16 -0.846985736217E+03 -0.25869E-02 -0.45025E-04 3102 0.493E-02 0.366E-02
DAV: 17 -0.846986867605E+03 -0.11314E-02 -0.22252E-04 3102 0.373E-02 0.259E-02
DAV: 18 -0.846987551364E+03 -0.68376E-03 -0.31898E-05 2481 0.198E-02 0.142E-02
DAV: 19 -0.846988120934E+03 -0.56957E-03 -0.42766E-05 2724 0.219E-02 0.676E-03
DAV: 20 -0.846988236606E+03 -0.11567E-03 -0.30415E-05 2661 0.143E-02 0.682E-03
DAV: 21 -0.846988275364E+03 -0.38758E-04 -0.36219E-06 2004 0.453E-03 0.593E-03
DAV: 22 -0.846988294414E+03 -0.19050E-04 -0.20845E-06 1995 0.319E-03 0.281E-03
DAV: 23 -0.846988303302E+03 -0.88879E-05 -0.16504E-06 1977 0.300E-03
1 F= -.84698830E+03 E0= -.84699217E+03 d E =0.115959E-01