iterations/neb0_image01_iter82_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 0.423248747233E+04 0.42325E+04 -0.23864E+05 2892 0.117E+03
DAV: 2 -0.430590885679E+03 -0.46631E+04 -0.45603E+04 3366 0.329E+02
DAV: 3 -0.943493294873E+03 -0.51290E+03 -0.51068E+03 3120 0.117E+02
DAV: 4 -0.955693505080E+03 -0.12200E+02 -0.12155E+02 3183 0.195E+01
DAV: 5 -0.956094408402E+03 -0.40090E+00 -0.40037E+00 3201 0.320E+00 0.813E+01
DAV: 6 -0.848059796647E+03 0.10803E+03 -0.47079E+02 3066 0.347E+01 0.376E+01
DAV: 7 -0.847594802123E+03 0.46499E+00 -0.14410E+01 3543 0.606E+00 0.146E+01
DAV: 8 -0.847256402230E+03 0.33840E+00 -0.96310E-01 3138 0.237E+00 0.592E+00
DAV: 9 -0.847209248818E+03 0.47153E-01 -0.41149E-01 3192 0.150E+00 0.856E-01
DAV: 10 -0.847215636766E+03 -0.63879E-02 -0.69813E-02 3138 0.592E-01 0.591E-01
DAV: 11 -0.847215484256E+03 0.15251E-03 -0.64191E-03 3120 0.207E-01 0.331E-01
DAV: 12 -0.847216983992E+03 -0.14997E-02 -0.70663E-03 3048 0.245E-01 0.117E-01
DAV: 13 -0.847220415403E+03 -0.34314E-02 -0.44079E-03 3192 0.209E-01 0.135E-01
DAV: 14 -0.847224431225E+03 -0.40158E-02 -0.27615E-03 3120 0.136E-01 0.938E-02
DAV: 15 -0.847229449759E+03 -0.50185E-02 -0.12682E-03 3048 0.876E-02 0.373E-02
DAV: 16 -0.847231582654E+03 -0.21329E-02 -0.39218E-04 3156 0.474E-02 0.370E-02
DAV: 17 -0.847232603725E+03 -0.10211E-02 -0.19464E-04 3084 0.331E-02 0.253E-02
DAV: 18 -0.847233347504E+03 -0.74378E-03 -0.27514E-05 2346 0.184E-02 0.134E-02
DAV: 19 -0.847233907879E+03 -0.56038E-03 -0.41661E-05 2715 0.212E-02 0.736E-03
DAV: 20 -0.847234002324E+03 -0.94445E-04 -0.32921E-05 2715 0.146E-02 0.701E-03
DAV: 21 -0.847234033635E+03 -0.31311E-04 -0.34036E-06 2004 0.423E-03 0.597E-03
DAV: 22 -0.847234053488E+03 -0.19853E-04 -0.20294E-06 1986 0.327E-03 0.279E-03
DAV: 23 -0.847234062931E+03 -0.94431E-05 -0.16045E-06 1986 0.311E-03
1 F= -.84723406E+03 E0= -.84723793E+03 d E =0.115958E-01