iterations/neb0_image02_iter49_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 0.423310111644E+04 0.42331E+04 -0.23865E+05 2892 0.117E+03
DAV: 2 -0.430479534536E+03 -0.46636E+04 -0.45624E+04 3366 0.329E+02
DAV: 3 -0.943315972899E+03 -0.51284E+03 -0.51063E+03 3120 0.117E+02
DAV: 4 -0.955514514977E+03 -0.12199E+02 -0.12153E+02 3183 0.195E+01
DAV: 5 -0.955915096494E+03 -0.40058E+00 -0.40004E+00 3192 0.320E+00 0.812E+01
DAV: 6 -0.847895688346E+03 0.10802E+03 -0.47067E+02 3066 0.347E+01 0.376E+01
DAV: 7 -0.847434643331E+03 0.46105E+00 -0.14402E+01 3534 0.608E+00 0.146E+01
DAV: 8 -0.847101409141E+03 0.33323E+00 -0.95642E-01 3156 0.236E+00 0.593E+00
DAV: 9 -0.847056442523E+03 0.44967E-01 -0.40775E-01 3192 0.151E+00 0.856E-01
DAV: 10 -0.847063653352E+03 -0.72108E-02 -0.72556E-02 3102 0.605E-01 0.594E-01
DAV: 11 -0.847063851913E+03 -0.19856E-03 -0.66602E-03 3120 0.208E-01 0.338E-01
DAV: 12 -0.847065561179E+03 -0.17093E-02 -0.69809E-03 3048 0.241E-01 0.118E-01
DAV: 13 -0.847069132284E+03 -0.35711E-02 -0.43699E-03 3255 0.210E-01 0.135E-01
DAV: 14 -0.847073270513E+03 -0.41382E-02 -0.28818E-03 3111 0.141E-01 0.941E-02
DAV: 15 -0.847077995085E+03 -0.47246E-02 -0.11522E-03 3129 0.833E-02 0.342E-02
DAV: 16 -0.847080362727E+03 -0.23676E-02 -0.42468E-04 3120 0.481E-02 0.369E-02
DAV: 17 -0.847081432940E+03 -0.10702E-02 -0.20721E-04 3093 0.353E-02 0.252E-02
DAV: 18 -0.847082125123E+03 -0.69218E-03 -0.29697E-05 2400 0.191E-02 0.134E-02
DAV: 19 -0.847082683242E+03 -0.55812E-03 -0.40070E-05 2688 0.213E-02 0.694E-03
DAV: 20 -0.847082788131E+03 -0.10489E-03 -0.30018E-05 2625 0.140E-02 0.641E-03
DAV: 21 -0.847082825838E+03 -0.37707E-04 -0.33898E-06 1995 0.441E-03 0.568E-03
DAV: 22 -0.847082846155E+03 -0.20318E-04 -0.20085E-06 1995 0.335E-03 0.266E-03
DAV: 23 -0.847082854740E+03 -0.85849E-05 -0.16456E-06 1986 0.314E-03
1 F= -.84708285E+03 E0= -.84708672E+03 d E =0.115958E-01