iterations/neb0_image01_iter48_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 0.423123214992E+04 0.42312E+04 -0.23863E+05 2892 0.117E+03
DAV: 2 -0.430662382916E+03 -0.46619E+04 -0.45589E+04 3360 0.329E+02
DAV: 3 -0.943434878258E+03 -0.51277E+03 -0.51056E+03 3120 0.117E+02
DAV: 4 -0.955649656398E+03 -0.12215E+02 -0.12169E+02 3183 0.195E+01
DAV: 5 -0.956051013550E+03 -0.40136E+00 -0.40081E+00 3192 0.320E+00 0.812E+01
DAV: 6 -0.848032906980E+03 0.10802E+03 -0.47093E+02 3066 0.347E+01 0.376E+01
DAV: 7 -0.847571604841E+03 0.46130E+00 -0.14376E+01 3543 0.605E+00 0.146E+01
DAV: 8 -0.847234923717E+03 0.33668E+00 -0.95770E-01 3156 0.237E+00 0.593E+00
DAV: 9 -0.847189715041E+03 0.45209E-01 -0.41220E-01 3201 0.151E+00 0.857E-01
DAV: 10 -0.847196335942E+03 -0.66209E-02 -0.70288E-02 3120 0.595E-01 0.593E-01
DAV: 11 -0.847196219399E+03 0.11654E-03 -0.64531E-03 3120 0.207E-01 0.333E-01
DAV: 12 -0.847197707479E+03 -0.14881E-02 -0.70241E-03 3057 0.246E-01 0.116E-01
DAV: 13 -0.847201136516E+03 -0.34290E-02 -0.44129E-03 3201 0.211E-01 0.134E-01
DAV: 14 -0.847205081315E+03 -0.39448E-02 -0.27706E-03 3138 0.136E-01 0.939E-02
DAV: 15 -0.847210038338E+03 -0.49570E-02 -0.12879E-03 3048 0.880E-02 0.381E-02
DAV: 16 -0.847212158696E+03 -0.21204E-02 -0.38761E-04 3138 0.481E-02 0.374E-02
DAV: 17 -0.847213177179E+03 -0.10185E-02 -0.21631E-04 3102 0.346E-02 0.261E-02
DAV: 18 -0.847213883541E+03 -0.70636E-03 -0.28152E-05 2418 0.189E-02 0.137E-02
DAV: 19 -0.847214462272E+03 -0.57873E-03 -0.42998E-05 2733 0.219E-02 0.745E-03
DAV: 20 -0.847214549305E+03 -0.87033E-04 -0.31862E-05 2697 0.140E-02 0.677E-03
DAV: 21 -0.847214584814E+03 -0.35509E-04 -0.31298E-06 1995 0.409E-03 0.576E-03
DAV: 22 -0.847214607010E+03 -0.22196E-04 -0.21814E-06 1995 0.344E-03 0.258E-03
DAV: 23 -0.847214616497E+03 -0.94873E-05 -0.16079E-06 1977 0.320E-03
1 F= -.84721462E+03 E0= -.84721848E+03 d E =0.115958E-01