iterations/neb0_image01_iter53_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 0.423171804234E+04 0.42317E+04 -0.23864E+05 2892 0.117E+03
DAV: 2 -0.430674890073E+03 -0.46624E+04 -0.45594E+04 3360 0.329E+02
DAV: 3 -0.943492222570E+03 -0.51282E+03 -0.51060E+03 3120 0.117E+02
DAV: 4 -0.955703832601E+03 -0.12212E+02 -0.12166E+02 3183 0.195E+01
DAV: 5 -0.956105016823E+03 -0.40118E+00 -0.40063E+00 3192 0.320E+00 0.812E+01
DAV: 6 -0.848045455695E+03 0.10806E+03 -0.47100E+02 3066 0.347E+01 0.376E+01
DAV: 7 -0.847579212805E+03 0.46624E+00 -0.14374E+01 3543 0.606E+00 0.146E+01
DAV: 8 -0.847242724854E+03 0.33649E+00 -0.95382E-01 3147 0.236E+00 0.593E+00
DAV: 9 -0.847197491446E+03 0.45233E-01 -0.41087E-01 3192 0.151E+00 0.858E-01
DAV: 10 -0.847204068207E+03 -0.65768E-02 -0.70745E-02 3129 0.596E-01 0.588E-01
DAV: 11 -0.847203910185E+03 0.15802E-03 -0.64886E-03 3120 0.207E-01 0.332E-01
DAV: 12 -0.847205407118E+03 -0.14969E-02 -0.70649E-03 3048 0.243E-01 0.117E-01
DAV: 13 -0.847208801899E+03 -0.33948E-02 -0.43090E-03 3192 0.208E-01 0.134E-01
DAV: 14 -0.847212776520E+03 -0.39746E-02 -0.28211E-03 3129 0.138E-01 0.941E-02
DAV: 15 -0.847217695098E+03 -0.49186E-02 -0.12464E-03 3048 0.884E-02 0.367E-02
DAV: 16 -0.847219862663E+03 -0.21676E-02 -0.40163E-04 3147 0.477E-02 0.366E-02
DAV: 17 -0.847220909989E+03 -0.10473E-02 -0.19180E-04 3084 0.333E-02 0.247E-02
DAV: 18 -0.847221641698E+03 -0.73171E-03 -0.26735E-05 2355 0.182E-02 0.135E-02
DAV: 19 -0.847222196345E+03 -0.55465E-03 -0.39882E-05 2679 0.210E-02 0.736E-03
DAV: 20 -0.847222291165E+03 -0.94820E-04 -0.33296E-05 2715 0.147E-02 0.692E-03
DAV: 21 -0.847222323788E+03 -0.32623E-04 -0.33835E-06 2004 0.431E-03 0.598E-03
DAV: 22 -0.847222343741E+03 -0.19953E-04 -0.20816E-06 1995 0.341E-03 0.277E-03
DAV: 23 -0.847222352228E+03 -0.84865E-05 -0.16324E-06 1977 0.310E-03
1 F= -.84722235E+03 E0= -.84722622E+03 d E =0.115958E-01