iterations/neb0_image05_iter64_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 0.422689647645E+04 0.42269E+04 -0.23875E+05 2901 0.117E+03
DAV: 2 -0.430023561464E+03 -0.46569E+04 -0.45614E+04 3369 0.329E+02
DAV: 3 -0.942553619911E+03 -0.51253E+03 -0.51029E+03 3120 0.117E+02
DAV: 4 -0.954800732543E+03 -0.12247E+02 -0.12201E+02 3183 0.195E+01
DAV: 5 -0.955202482330E+03 -0.40175E+00 -0.40121E+00 3183 0.320E+00 0.811E+01
DAV: 6 -0.847108031800E+03 0.10809E+03 -0.46991E+02 3057 0.347E+01 0.375E+01
DAV: 7 -0.846582769255E+03 0.52526E+00 -0.14826E+01 3552 0.633E+00 0.147E+01
DAV: 8 -0.846223599539E+03 0.35917E+00 -0.21342E+00 3372 0.329E+00 0.616E+00
DAV: 9 -0.846109331675E+03 0.11427E+00 -0.59909E-01 3192 0.195E+00 0.121E+00
DAV: 10 -0.846092341911E+03 0.16990E-01 -0.20343E-01 3129 0.959E-01 0.821E-01
DAV: 11 -0.846083563251E+03 0.87787E-02 -0.20039E-02 3138 0.367E-01 0.521E-01
DAV: 12 -0.846079612880E+03 0.39504E-02 -0.11950E-02 3741 0.321E-01 0.464E-01
DAV: 13 -0.846072148577E+03 0.74643E-02 -0.57113E-03 3291 0.270E-01 0.181E-01
DAV: 14 -0.846071315902E+03 0.83268E-03 -0.67127E-03 3345 0.217E-01 0.177E-01
DAV: 15 -0.846072585380E+03 -0.12695E-02 -0.20678E-03 3201 0.134E-01 0.110E-01
DAV: 16 -0.846075277984E+03 -0.26926E-02 -0.13449E-03 3453 0.181E-01 0.113E-01
DAV: 17 -0.846075463396E+03 -0.18541E-03 -0.11524E-03 3156 0.105E-01 0.115E-01
DAV: 18 -0.846075808827E+03 -0.34543E-03 -0.33022E-04 3156 0.751E-02 0.112E-01
DAV: 19 -0.846077788683E+03 -0.19799E-02 -0.35953E-04 3327 0.722E-02 0.678E-02
DAV: 20 -0.846082370039E+03 -0.45814E-02 -0.11890E-03 3723 0.170E-01 0.684E-02
DAV: 21 -0.846084055395E+03 -0.16854E-02 -0.11780E-03 3165 0.110E-01 0.662E-02
DAV: 22 -0.846084634524E+03 -0.57913E-03 -0.16705E-04 3102 0.478E-02 0.467E-02
DAV: 23 -0.846085545236E+03 -0.91071E-03 -0.65705E-05 3075 0.727E-02 0.332E-02
DAV: 24 -0.846085939310E+03 -0.39407E-03 -0.70335E-05 2985 0.622E-02 0.171E-02
DAV: 25 -0.846086158294E+03 -0.21898E-03 -0.78957E-05 3174 0.612E-02 0.130E-02
DAV: 26 -0.846086249940E+03 -0.91646E-04 -0.10207E-04 3066 0.455E-02 0.147E-02
DAV: 27 -0.846086288610E+03 -0.38671E-04 -0.17911E-05 2292 0.308E-02 0.128E-02
DAV: 28 -0.846086331394E+03 -0.42783E-04 -0.49620E-06 2031 0.492E-02 0.118E-02
DAV: 29 -0.846086352644E+03 -0.21250E-04 -0.38061E-05 2598 0.401E-02 0.114E-02
DAV: 30 -0.846086366047E+03 -0.13403E-04 -0.44308E-05 2814 0.226E-02 0.144E-02
DAV: 31 -0.846086363035E+03 0.30113E-05 -0.14178E-05 2031 0.101E-02
1 F= -.84608636E+03 E0= -.84610468E+03 d E =0.549614E-01