iterations/neb0_image03_iter24_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 0.423138669821E+04 0.42314E+04 -0.23862E+05 2892 0.117E+03
DAV: 2 -0.427938450957E+03 -0.46593E+04 -0.45613E+04 3348 0.329E+02
DAV: 3 -0.942549700103E+03 -0.51461E+03 -0.51236E+03 3120 0.118E+02
DAV: 4 -0.954910514942E+03 -0.12361E+02 -0.12314E+02 3192 0.196E+01
DAV: 5 -0.955317911049E+03 -0.40740E+00 -0.40684E+00 3183 0.322E+00 0.812E+01
DAV: 6 -0.847249473808E+03 0.10807E+03 -0.47098E+02 3057 0.347E+01 0.376E+01
DAV: 7 -0.846781454592E+03 0.46802E+00 -0.14324E+01 3534 0.609E+00 0.146E+01
DAV: 8 -0.846449590610E+03 0.33186E+00 -0.96055E-01 3165 0.239E+00 0.594E+00
DAV: 9 -0.846406324007E+03 0.43267E-01 -0.41156E-01 3192 0.154E+00 0.856E-01
DAV: 10 -0.846412945703E+03 -0.66217E-02 -0.74083E-02 3111 0.614E-01 0.603E-01
DAV: 11 -0.846412668981E+03 0.27672E-03 -0.67159E-03 3102 0.209E-01 0.345E-01
DAV: 12 -0.846413486395E+03 -0.81741E-03 -0.67087E-03 3048 0.245E-01 0.118E-01
DAV: 13 -0.846416583014E+03 -0.30966E-02 -0.44954E-03 3210 0.219E-01 0.134E-01
DAV: 14 -0.846420603472E+03 -0.40205E-02 -0.31039E-03 3102 0.148E-01 0.935E-02
DAV: 15 -0.846425067707E+03 -0.44642E-02 -0.11548E-03 3102 0.873E-02 0.367E-02
DAV: 16 -0.846427386746E+03 -0.23190E-02 -0.40216E-04 3093 0.493E-02 0.377E-02
DAV: 17 -0.846428473353E+03 -0.10866E-02 -0.25922E-04 3111 0.388E-02 0.268E-02
DAV: 18 -0.846429157992E+03 -0.68464E-03 -0.34843E-05 2562 0.210E-02 0.139E-02
DAV: 19 -0.846429733847E+03 -0.57586E-03 -0.41695E-05 2733 0.218E-02 0.683E-03
DAV: 20 -0.846429835058E+03 -0.10121E-03 -0.28197E-05 2553 0.134E-02 0.638E-03
DAV: 21 -0.846429877314E+03 -0.42256E-04 -0.33955E-06 1995 0.440E-03 0.548E-03
DAV: 22 -0.846429900745E+03 -0.23431E-04 -0.22126E-06 1986 0.341E-03 0.252E-03
DAV: 23 -0.846429910639E+03 -0.98931E-05 -0.15988E-06 1986 0.321E-03
1 F= -.84642991E+03 E0= -.84643378E+03 d E =0.115959E-01