./iterations/neb0_image04_iter64_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 0.423754400785E+04 0.42375E+04 -0.23867E+05 2892 0.117E+03
DAV: 2 -0.428815552866E+03 -0.46664E+04 -0.45698E+04 3357 0.329E+02
DAV: 3 -0.942865320708E+03 -0.51405E+03 -0.51180E+03 3120 0.117E+02
DAV: 4 -0.955180478762E+03 -0.12315E+02 -0.12269E+02 3183 0.196E+01
DAV: 5 -0.955585824392E+03 -0.40535E+00 -0.40479E+00 3210 0.321E+00 0.813E+01
DAV: 6 -0.847482975704E+03 0.10810E+03 -0.47056E+02 3066 0.347E+01 0.376E+01
DAV: 7 -0.847021250435E+03 0.46173E+00 -0.14428E+01 3525 0.609E+00 0.146E+01
DAV: 8 -0.846688702996E+03 0.33255E+00 -0.95719E-01 3165 0.236E+00 0.594E+00
DAV: 9 -0.846641815890E+03 0.46887E-01 -0.40723E-01 3192 0.151E+00 0.856E-01
DAV: 10 -0.846647198115E+03 -0.53822E-02 -0.73923E-02 3111 0.609E-01 0.595E-01
DAV: 11 -0.846646344149E+03 0.85397E-03 -0.66443E-03 3102 0.209E-01 0.343E-01
DAV: 12 -0.846646655703E+03 -0.31155E-03 -0.71378E-03 3057 0.245E-01 0.120E-01
DAV: 13 -0.846649569326E+03 -0.29136E-02 -0.44508E-03 3219 0.214E-01 0.137E-01
DAV: 14 -0.846653557251E+03 -0.39879E-02 -0.30560E-03 3075 0.146E-01 0.969E-02
DAV: 15 -0.846658151479E+03 -0.45942E-02 -0.11150E-03 3093 0.862E-02 0.346E-02
DAV: 16 -0.846660579682E+03 -0.24282E-02 -0.46359E-04 3102 0.509E-02 0.379E-02
DAV: 17 -0.846661724690E+03 -0.11450E-02 -0.22702E-04 3084 0.374E-02 0.253E-02
DAV: 18 -0.846662421815E+03 -0.69713E-03 -0.31406E-05 2499 0.191E-02 0.138E-02
DAV: 19 -0.846663017553E+03 -0.59574E-03 -0.40284E-05 2679 0.211E-02 0.728E-03
DAV: 20 -0.846663123561E+03 -0.10601E-03 -0.30571E-05 2670 0.138E-02 0.640E-03
DAV: 21 -0.846663167390E+03 -0.43830E-04 -0.31873E-06 1995 0.441E-03 0.573E-03
DAV: 22 -0.846663190502E+03 -0.23112E-04 -0.21309E-06 1986 0.339E-03 0.264E-03
DAV: 23 -0.846663198064E+03 -0.75616E-05 -0.16326E-06 1995 0.292E-03
1 F= -.84666320E+03 E0= -.84666706E+03 d E =0.115959E-01