iterations/neb0_image01_iter9_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 0.422885666172E+04 0.42289E+04 -0.23861E+05 2892 0.117E+03
DAV: 2 -0.430871791120E+03 -0.46597E+04 -0.45564E+04 3360 0.329E+02
DAV: 3 -0.943358458091E+03 -0.51249E+03 -0.51029E+03 3120 0.117E+02
DAV: 4 -0.955566706872E+03 -0.12208E+02 -0.12163E+02 3174 0.195E+01
DAV: 5 -0.955969050788E+03 -0.40234E+00 -0.40180E+00 3201 0.320E+00 0.812E+01
DAV: 6 -0.847847789994E+03 0.10812E+03 -0.47159E+02 3057 0.347E+01 0.376E+01
DAV: 7 -0.847387528465E+03 0.46026E+00 -0.14382E+01 3552 0.606E+00 0.146E+01
DAV: 8 -0.847055999467E+03 0.33153E+00 -0.96667E-01 3165 0.236E+00 0.592E+00
DAV: 9 -0.847014357982E+03 0.41641E-01 -0.40992E-01 3183 0.149E+00 0.855E-01
DAV: 10 -0.847021366297E+03 -0.70083E-02 -0.67464E-02 3129 0.578E-01 0.588E-01
DAV: 11 -0.847021444722E+03 -0.78425E-04 -0.63635E-03 3129 0.208E-01 0.328E-01
DAV: 12 -0.847023060606E+03 -0.16159E-02 -0.68550E-03 3057 0.241E-01 0.115E-01
DAV: 13 -0.847026268172E+03 -0.32076E-02 -0.41280E-03 3192 0.202E-01 0.132E-01
DAV: 14 -0.847029995180E+03 -0.37270E-02 -0.25375E-03 3084 0.131E-01 0.921E-02
DAV: 15 -0.847034781384E+03 -0.47862E-02 -0.11189E-03 3057 0.856E-02 0.345E-02
DAV: 16 -0.847036984561E+03 -0.22032E-02 -0.44319E-04 3156 0.480E-02 0.360E-02
DAV: 17 -0.847037967935E+03 -0.98337E-03 -0.15376E-04 3093 0.310E-02 0.232E-02
DAV: 18 -0.847038688529E+03 -0.72059E-03 -0.27816E-05 2355 0.178E-02 0.121E-02
DAV: 19 -0.847039195787E+03 -0.50726E-03 -0.33132E-05 2598 0.196E-02 0.690E-03
DAV: 20 -0.847039301119E+03 -0.10533E-03 -0.29824E-05 2625 0.145E-02 0.624E-03
DAV: 21 -0.847039332471E+03 -0.31352E-04 -0.37224E-06 2013 0.465E-03 0.559E-03
DAV: 22 -0.847039350058E+03 -0.17586E-04 -0.18925E-06 1986 0.326E-03 0.268E-03
DAV: 23 -0.847039358303E+03 -0.82453E-05 -0.14274E-06 1977 0.299E-03
1 F= -.84703936E+03 E0= -.84704322E+03 d E =0.115958E-01