iterations/neb0_image01_iter26_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 0.423119358691E+04 0.42312E+04 -0.23864E+05 2892 0.117E+03
DAV: 2 -0.430892164120E+03 -0.46621E+04 -0.45589E+04 3360 0.329E+02
DAV: 3 -0.943503938068E+03 -0.51261E+03 -0.51041E+03 3120 0.117E+02
DAV: 4 -0.955707228253E+03 -0.12203E+02 -0.12158E+02 3183 0.195E+01
DAV: 5 -0.956109095404E+03 -0.40187E+00 -0.40134E+00 3210 0.320E+00 0.813E+01
DAV: 6 -0.847987086816E+03 0.10812E+03 -0.47125E+02 3066 0.347E+01 0.376E+01
DAV: 7 -0.847515377157E+03 0.47171E+00 -0.14424E+01 3543 0.608E+00 0.146E+01
DAV: 8 -0.847179686276E+03 0.33569E+00 -0.96259E-01 3174 0.237E+00 0.593E+00
DAV: 9 -0.847134256318E+03 0.45430E-01 -0.41059E-01 3192 0.151E+00 0.857E-01
DAV: 10 -0.847140875990E+03 -0.66197E-02 -0.70665E-02 3138 0.597E-01 0.589E-01
DAV: 11 -0.847140780743E+03 0.95247E-04 -0.64699E-03 3120 0.208E-01 0.332E-01
DAV: 12 -0.847142288841E+03 -0.15081E-02 -0.69895E-03 3048 0.243E-01 0.117E-01
DAV: 13 -0.847145654167E+03 -0.33653E-02 -0.42498E-03 3183 0.207E-01 0.134E-01
DAV: 14 -0.847149607631E+03 -0.39535E-02 -0.28092E-03 3138 0.138E-01 0.932E-02
DAV: 15 -0.847154538578E+03 -0.49309E-02 -0.12526E-03 3066 0.901E-02 0.369E-02
DAV: 16 -0.847156683683E+03 -0.21451E-02 -0.40399E-04 3129 0.478E-02 0.361E-02
DAV: 17 -0.847157710013E+03 -0.10263E-02 -0.17956E-04 3075 0.324E-02 0.242E-02
DAV: 18 -0.847158451985E+03 -0.74197E-03 -0.26380E-05 2337 0.178E-02 0.133E-02
DAV: 19 -0.847158987652E+03 -0.53567E-03 -0.37112E-05 2661 0.206E-02 0.734E-03
DAV: 20 -0.847159086778E+03 -0.99126E-04 -0.34052E-05 2724 0.151E-02 0.705E-03
DAV: 21 -0.847159117918E+03 -0.31140E-04 -0.36721E-06 2004 0.450E-03 0.608E-03
DAV: 22 -0.847159136586E+03 -0.18668E-04 -0.20454E-06 1995 0.337E-03 0.295E-03
DAV: 23 -0.847159145177E+03 -0.85912E-05 -0.16349E-06 1977 0.310E-03
1 F= -.84715915E+03 E0= -.84716301E+03 d E =0.115958E-01