iterations/neb0_image01_iter37_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 0.423142478720E+04 0.42314E+04 -0.23864E+05 2892 0.117E+03
DAV: 2 -0.430735215847E+03 -0.46622E+04 -0.45591E+04 3360 0.329E+02
DAV: 3 -0.943503630528E+03 -0.51277E+03 -0.51056E+03 3120 0.117E+02
DAV: 4 -0.955720889885E+03 -0.12217E+02 -0.12172E+02 3192 0.195E+01
DAV: 5 -0.956116523726E+03 -0.39563E+00 -0.39510E+00 3201 0.318E+00 0.813E+01
DAV: 6 -0.848029001437E+03 0.10809E+03 -0.47114E+02 3066 0.347E+01 0.376E+01
DAV: 7 -0.847563318888E+03 0.46568E+00 -0.14395E+01 3543 0.606E+00 0.146E+01
DAV: 8 -0.847226114953E+03 0.33720E+00 -0.96132E-01 3156 0.237E+00 0.592E+00
DAV: 9 -0.847180308453E+03 0.45806E-01 -0.41109E-01 3192 0.151E+00 0.857E-01
DAV: 10 -0.847186726991E+03 -0.64185E-02 -0.70773E-02 3129 0.597E-01 0.591E-01
DAV: 11 -0.847186511484E+03 0.21551E-03 -0.65164E-03 3120 0.208E-01 0.332E-01
DAV: 12 -0.847187854689E+03 -0.13432E-02 -0.69585E-03 3066 0.244E-01 0.117E-01
DAV: 13 -0.847191231981E+03 -0.33773E-02 -0.44351E-03 3201 0.212E-01 0.134E-01
DAV: 14 -0.847195197796E+03 -0.39658E-02 -0.28254E-03 3111 0.138E-01 0.936E-02
DAV: 15 -0.847200048935E+03 -0.48511E-02 -0.12318E-03 3057 0.868E-02 0.368E-02
DAV: 16 -0.847202249386E+03 -0.22005E-02 -0.39764E-04 3129 0.481E-02 0.370E-02
DAV: 17 -0.847203307562E+03 -0.10582E-02 -0.21511E-04 3093 0.349E-02 0.257E-02
DAV: 18 -0.847204014680E+03 -0.70712E-03 -0.28944E-05 2427 0.193E-02 0.136E-02
DAV: 19 -0.847204575083E+03 -0.56040E-03 -0.41967E-05 2706 0.215E-02 0.723E-03
DAV: 20 -0.847204665448E+03 -0.90365E-04 -0.31055E-05 2661 0.139E-02 0.673E-03
DAV: 21 -0.847204700431E+03 -0.34983E-04 -0.31322E-06 2004 0.414E-03 0.585E-03
DAV: 22 -0.847204720892E+03 -0.20461E-04 -0.21033E-06 1995 0.338E-03 0.270E-03
DAV: 23 -0.847204729690E+03 -0.87975E-05 -0.15961E-06 1986 0.310E-03
1 F= -.84720473E+03 E0= -.84720859E+03 d E =0.115958E-01