iterations/neb0_image01_iter75_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 0.423249331968E+04 0.42325E+04 -0.23864E+05 2892 0.117E+03
DAV: 2 -0.430621905236E+03 -0.46631E+04 -0.45603E+04 3366 0.329E+02
DAV: 3 -0.943518821533E+03 -0.51290E+03 -0.51068E+03 3120 0.117E+02
DAV: 4 -0.955725194196E+03 -0.12206E+02 -0.12162E+02 3192 0.195E+01
DAV: 5 -0.956120154285E+03 -0.39496E+00 -0.39444E+00 3201 0.318E+00 0.813E+01
DAV: 6 -0.848061941276E+03 0.10806E+03 -0.47088E+02 3066 0.347E+01 0.376E+01
DAV: 7 -0.847594404455E+03 0.46754E+00 -0.14400E+01 3543 0.606E+00 0.146E+01
DAV: 8 -0.847255937368E+03 0.33847E+00 -0.95793E-01 3147 0.236E+00 0.593E+00
DAV: 9 -0.847209052406E+03 0.46885E-01 -0.41118E-01 3192 0.150E+00 0.856E-01
DAV: 10 -0.847215435634E+03 -0.63832E-02 -0.70210E-02 3147 0.594E-01 0.588E-01
DAV: 11 -0.847215268462E+03 0.16717E-03 -0.64461E-03 3120 0.207E-01 0.331E-01
DAV: 12 -0.847216764300E+03 -0.14958E-02 -0.70823E-03 3057 0.244E-01 0.117E-01
DAV: 13 -0.847220179115E+03 -0.34148E-02 -0.43665E-03 3201 0.208E-01 0.135E-01
DAV: 14 -0.847224198045E+03 -0.40189E-02 -0.27949E-03 3111 0.137E-01 0.939E-02
DAV: 15 -0.847229121120E+03 -0.49231E-02 -0.12109E-03 3048 0.865E-02 0.357E-02
DAV: 16 -0.847231357657E+03 -0.22365E-02 -0.41233E-04 3138 0.477E-02 0.367E-02
DAV: 17 -0.847232411116E+03 -0.10535E-02 -0.19021E-04 3084 0.334E-02 0.248E-02
DAV: 18 -0.847233138036E+03 -0.72692E-03 -0.27562E-05 2346 0.183E-02 0.133E-02
DAV: 19 -0.847233694722E+03 -0.55669E-03 -0.40132E-05 2688 0.209E-02 0.725E-03
DAV: 20 -0.847233790280E+03 -0.95558E-04 -0.31982E-05 2679 0.144E-02 0.676E-03
DAV: 21 -0.847233823190E+03 -0.32910E-04 -0.33464E-06 2004 0.428E-03 0.590E-03
DAV: 22 -0.847233842834E+03 -0.19643E-04 -0.20126E-06 1995 0.333E-03 0.277E-03
DAV: 23 -0.847233851220E+03 -0.83863E-05 -0.16135E-06 1977 0.306E-03
1 F= -.84723385E+03 E0= -.84723772E+03 d E =0.115958E-01