iterations/neb0_image02_iter24_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 0.423082496110E+04 0.42308E+04 -0.23863E+05 2892 0.117E+03
DAV: 2 -0.430128305242E+03 -0.46610E+04 -0.45606E+04 3357 0.329E+02
DAV: 3 -0.943098148836E+03 -0.51297E+03 -0.51076E+03 3120 0.117E+02
DAV: 4 -0.955351504172E+03 -0.12253E+02 -0.12207E+02 3183 0.195E+01
DAV: 5 -0.955754694125E+03 -0.40319E+00 -0.40263E+00 3192 0.320E+00 0.812E+01
DAV: 6 -0.847723924254E+03 0.10803E+03 -0.47101E+02 3066 0.347E+01 0.376E+01
DAV: 7 -0.847262427207E+03 0.46150E+00 -0.14377E+01 3552 0.608E+00 0.146E+01
DAV: 8 -0.846928129658E+03 0.33430E+00 -0.96328E-01 3165 0.238E+00 0.594E+00
DAV: 9 -0.846883449240E+03 0.44680E-01 -0.41253E-01 3183 0.154E+00 0.856E-01
DAV: 10 -0.846890393426E+03 -0.69442E-02 -0.74124E-02 3129 0.612E-01 0.599E-01
DAV: 11 -0.846890305732E+03 0.87694E-04 -0.66426E-03 3111 0.207E-01 0.344E-01
DAV: 12 -0.846891522714E+03 -0.12170E-02 -0.68680E-03 3066 0.244E-01 0.118E-01
DAV: 13 -0.846894852091E+03 -0.33294E-02 -0.44553E-03 3174 0.217E-01 0.134E-01
DAV: 14 -0.846898966155E+03 -0.41141E-02 -0.31181E-03 3111 0.147E-01 0.939E-02
DAV: 15 -0.846903678523E+03 -0.47124E-02 -0.12642E-03 3120 0.891E-02 0.389E-02
DAV: 16 -0.846905896225E+03 -0.22177E-02 -0.37731E-04 3093 0.490E-02 0.379E-02
DAV: 17 -0.846906967852E+03 -0.10716E-02 -0.26183E-04 3111 0.383E-02 0.269E-02
DAV: 18 -0.846907669522E+03 -0.70167E-03 -0.33237E-05 2508 0.207E-02 0.140E-02
DAV: 19 -0.846908246359E+03 -0.57684E-03 -0.41905E-05 2733 0.219E-02 0.710E-03
DAV: 20 -0.846908341675E+03 -0.95316E-04 -0.29941E-05 2634 0.136E-02 0.663E-03
DAV: 21 -0.846908380449E+03 -0.38774E-04 -0.31346E-06 1995 0.415E-03 0.568E-03
DAV: 22 -0.846908403961E+03 -0.23512E-04 -0.22737E-06 1986 0.350E-03 0.252E-03
DAV: 23 -0.846908413891E+03 -0.99291E-05 -0.16296E-06 1986 0.336E-03
1 F= -.84690841E+03 E0= -.84691228E+03 d E =0.115958E-01