iterations/neb0_image01_iter38_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 0.423145866494E+04 0.42315E+04 -0.23864E+05 2892 0.117E+03
DAV: 2 -0.430736219609E+03 -0.46622E+04 -0.45591E+04 3360 0.329E+02
DAV: 3 -0.943508223859E+03 -0.51277E+03 -0.51056E+03 3120 0.117E+02
DAV: 4 -0.955725265882E+03 -0.12217E+02 -0.12172E+02 3192 0.195E+01
DAV: 5 -0.956120883672E+03 -0.39562E+00 -0.39509E+00 3201 0.318E+00 0.813E+01
DAV: 6 -0.848030789269E+03 0.10809E+03 -0.47114E+02 3066 0.347E+01 0.376E+01
DAV: 7 -0.847564617116E+03 0.46617E+00 -0.14388E+01 3543 0.606E+00 0.146E+01
DAV: 8 -0.847227821232E+03 0.33680E+00 -0.96023E-01 3156 0.237E+00 0.592E+00
DAV: 9 -0.847182316805E+03 0.45504E-01 -0.41097E-01 3192 0.151E+00 0.857E-01
DAV: 10 -0.847188760979E+03 -0.64442E-02 -0.70646E-02 3129 0.596E-01 0.590E-01
DAV: 11 -0.847188563627E+03 0.19735E-03 -0.65192E-03 3120 0.208E-01 0.332E-01
DAV: 12 -0.847189937169E+03 -0.13735E-02 -0.69568E-03 3066 0.244E-01 0.117E-01
DAV: 13 -0.847193316132E+03 -0.33790E-02 -0.43951E-03 3192 0.211E-01 0.134E-01
DAV: 14 -0.847197289904E+03 -0.39738E-02 -0.28257E-03 3111 0.138E-01 0.935E-02
DAV: 15 -0.847202144298E+03 -0.48544E-02 -0.12439E-03 3057 0.874E-02 0.369E-02
DAV: 16 -0.847204321591E+03 -0.21773E-02 -0.39366E-04 3129 0.479E-02 0.369E-02
DAV: 17 -0.847205372513E+03 -0.10509E-02 -0.21055E-04 3093 0.346E-02 0.256E-02
DAV: 18 -0.847206085725E+03 -0.71321E-03 -0.28298E-05 2400 0.191E-02 0.136E-02
DAV: 19 -0.847206642242E+03 -0.55652E-03 -0.42204E-05 2706 0.215E-02 0.724E-03
DAV: 20 -0.847206732961E+03 -0.90720E-04 -0.31506E-05 2670 0.140E-02 0.683E-03
DAV: 21 -0.847206767492E+03 -0.34531E-04 -0.32108E-06 2004 0.417E-03 0.590E-03
DAV: 22 -0.847206787899E+03 -0.20407E-04 -0.21130E-06 1995 0.340E-03 0.273E-03
DAV: 23 -0.847206796634E+03 -0.87346E-05 -0.16179E-06 1986 0.312E-03
1 F= -.84720680E+03 E0= -.84721066E+03 d E =0.115958E-01