iterations/neb0_image03_iter83_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 0.423660316183E+04 0.42366E+04 -0.23868E+05 2892 0.117E+03
DAV: 2 -0.431454915746E+03 -0.46681E+04 -0.45676E+04 3372 0.329E+02
DAV: 3 -0.943290707261E+03 -0.51184E+03 -0.50964E+03 3120 0.117E+02
DAV: 4 -0.955440621630E+03 -0.12150E+02 -0.12105E+02 3183 0.195E+01
DAV: 5 -0.955839781427E+03 -0.39916E+00 -0.39865E+00 3210 0.319E+00 0.813E+01
DAV: 6 -0.847854193162E+03 0.10799E+03 -0.47025E+02 3057 0.347E+01 0.376E+01
DAV: 7 -0.847388164636E+03 0.46603E+00 -0.14432E+01 3534 0.610E+00 0.146E+01
DAV: 8 -0.847052961353E+03 0.33520E+00 -0.96503E-01 3174 0.236E+00 0.593E+00
DAV: 9 -0.847005843511E+03 0.47118E-01 -0.40671E-01 3192 0.151E+00 0.854E-01
DAV: 10 -0.847012531681E+03 -0.66882E-02 -0.73335E-02 3111 0.608E-01 0.597E-01
DAV: 11 -0.847012565400E+03 -0.33720E-04 -0.67484E-03 3120 0.209E-01 0.340E-01
DAV: 12 -0.847014074539E+03 -0.15091E-02 -0.69416E-03 3057 0.239E-01 0.119E-01
DAV: 13 -0.847017833595E+03 -0.37591E-02 -0.45058E-03 3255 0.211E-01 0.135E-01
DAV: 14 -0.847022181675E+03 -0.43481E-02 -0.29540E-03 3084 0.143E-01 0.939E-02
DAV: 15 -0.847026747864E+03 -0.45662E-02 -0.10665E-03 3138 0.802E-02 0.334E-02
DAV: 16 -0.847029238438E+03 -0.24906E-02 -0.44323E-04 3093 0.487E-02 0.366E-02
DAV: 17 -0.847030353887E+03 -0.11154E-02 -0.20804E-04 3093 0.359E-02 0.252E-02
DAV: 18 -0.847031056908E+03 -0.70302E-03 -0.30911E-05 2418 0.193E-02 0.136E-02
DAV: 19 -0.847031619932E+03 -0.56302E-03 -0.40765E-05 2706 0.212E-02 0.678E-03
DAV: 20 -0.847031735352E+03 -0.11542E-03 -0.29674E-05 2607 0.142E-02 0.652E-03
DAV: 21 -0.847031773404E+03 -0.38052E-04 -0.36580E-06 2004 0.454E-03 0.582E-03
DAV: 22 -0.847031791962E+03 -0.18559E-04 -0.19484E-06 2004 0.315E-03 0.281E-03
DAV: 23 -0.847031800239E+03 -0.82766E-05 -0.16647E-06 1986 0.301E-03
1 F= -.84703180E+03 E0= -.84703567E+03 d E =0.115959E-01