iterations/neb0_image01_iter29_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 0.423113370797E+04 0.42311E+04 -0.23864E+05 2892 0.117E+03
DAV: 2 -0.430869397710E+03 -0.46620E+04 -0.45589E+04 3360 0.329E+02
DAV: 3 -0.943501104045E+03 -0.51263E+03 -0.51043E+03 3120 0.117E+02
DAV: 4 -0.955706422836E+03 -0.12205E+02 -0.12160E+02 3183 0.195E+01
DAV: 5 -0.956107504414E+03 -0.40108E+00 -0.40053E+00 3192 0.320E+00 0.812E+01
DAV: 6 -0.848000909443E+03 0.10811E+03 -0.47119E+02 3066 0.347E+01 0.376E+01
DAV: 7 -0.847535739852E+03 0.46517E+00 -0.14420E+01 3534 0.608E+00 0.146E+01
DAV: 8 -0.847201388951E+03 0.33435E+00 -0.96245E-01 3156 0.237E+00 0.594E+00
DAV: 9 -0.847157116503E+03 0.44272E-01 -0.40983E-01 3192 0.150E+00 0.856E-01
DAV: 10 -0.847163914369E+03 -0.67979E-02 -0.71015E-02 3129 0.596E-01 0.589E-01
DAV: 11 -0.847163897448E+03 0.16921E-04 -0.64602E-03 3120 0.208E-01 0.335E-01
DAV: 12 -0.847165522292E+03 -0.16248E-02 -0.70767E-03 3039 0.244E-01 0.117E-01
DAV: 13 -0.847168853804E+03 -0.33315E-02 -0.42456E-03 3192 0.207E-01 0.134E-01
DAV: 14 -0.847172698106E+03 -0.38443E-02 -0.27822E-03 3138 0.137E-01 0.942E-02
DAV: 15 -0.847177467440E+03 -0.47693E-02 -0.11677E-03 3084 0.868E-02 0.351E-02
DAV: 16 -0.847179762507E+03 -0.22951E-02 -0.43240E-04 3129 0.481E-02 0.362E-02
DAV: 17 -0.847180832114E+03 -0.10696E-02 -0.18221E-04 3075 0.332E-02 0.243E-02
DAV: 18 -0.847181541438E+03 -0.70932E-03 -0.26911E-05 2328 0.180E-02 0.132E-02
DAV: 19 -0.847182084311E+03 -0.54287E-03 -0.38263E-05 2661 0.206E-02 0.709E-03
DAV: 20 -0.847182180382E+03 -0.96071E-04 -0.30804E-05 2616 0.143E-02 0.655E-03
DAV: 21 -0.847182214762E+03 -0.34380E-04 -0.35304E-06 1995 0.448E-03 0.587E-03
DAV: 22 -0.847182233458E+03 -0.18696E-04 -0.20212E-06 1995 0.343E-03 0.283E-03
DAV: 23 -0.847182241250E+03 -0.77920E-05 -0.17196E-06 1986 0.313E-03
1 F= -.84718224E+03 E0= -.84718611E+03 d E =0.115958E-01