iterations/neb0_image08_iter17_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 0.423214796581E+04 0.42321E+04 -0.23855E+05 2892 0.117E+03
DAV: 2 -0.427574853045E+03 -0.46597E+04 -0.45609E+04 3360 0.329E+02
DAV: 3 -0.942306823543E+03 -0.51473E+03 -0.51247E+03 3120 0.117E+02
DAV: 4 -0.954611586107E+03 -0.12305E+02 -0.12259E+02 3192 0.196E+01
DAV: 5 -0.955010078316E+03 -0.39849E+00 -0.39793E+00 3174 0.319E+00 0.811E+01
DAV: 6 -0.847082603631E+03 0.10793E+03 -0.47043E+02 3057 0.346E+01 0.375E+01
DAV: 7 -0.846581473620E+03 0.50113E+00 -0.14507E+01 3534 0.607E+00 0.146E+01
DAV: 8 -0.846203873566E+03 0.37760E+00 -0.95568E-01 3147 0.235E+00 0.597E+00
DAV: 9 -0.846114005146E+03 0.89868E-01 -0.43209E-01 3174 0.152E+00 0.882E-01
DAV: 10 -0.846103256880E+03 0.10748E-01 -0.70138E-02 3120 0.633E-01 0.615E-01
DAV: 11 -0.846087245924E+03 0.16011E-01 -0.12379E-02 3345 0.374E-01 0.493E-01
DAV: 12 -0.846081938429E+03 0.53075E-02 -0.98414E-03 3372 0.334E-01 0.924E-01
DAV: 13 -0.846072304749E+03 0.96337E-02 -0.84680E-03 3687 0.271E-01 0.538E-01
DAV: 14 -0.846073399430E+03 -0.10947E-02 -0.17499E-03 3012 0.861E-02 0.471E-01
DAV: 15 -0.846071395931E+03 0.20035E-02 -0.95757E-04 3327 0.148E-01 0.383E-01
DAV: 16 -0.846070246294E+03 0.11496E-02 -0.20912E-06 3714 0.556E-01 0.391E-01
DAV: 17 -0.846073521832E+03 -0.32755E-02 -0.66984E-03 3264 0.437E-01 0.342E-01
DAV: 18 -0.846078031499E+03 -0.45097E-02 -0.24444E-03 3732 0.427E-01 0.342E-01
DAV: 19 -0.846090733410E+03 -0.12702E-01 -0.56051E-03 4371 0.790E-01 0.577E-01
DAV: 20 -0.846098628345E+03 -0.78949E-02 -0.15219E-02 3183 0.480E-01 0.678E-01
DAV: 21 -0.846098337325E+03 0.29102E-03 -0.71091E-03 3048 0.152E-01 0.733E-01
DAV: 22 -0.846100387049E+03 -0.20497E-02 -0.25042E-04 4173 0.862E-02 0.761E-01
DAV: 23 -0.846101883901E+03 -0.14969E-02 -0.11098E-03 3084 0.619E-02 0.821E-01
DAV: 24 -0.846101413078E+03 0.47082E-03 -0.13394E-03 3156 0.140E-01 0.912E-01
DAV: 25 -0.846116061011E+03 -0.14648E-01 -0.27635E-02 3111 0.300E-01 0.145E+00
DAV: 26 -0.846121858155E+03 -0.57971E-02 -0.35090E-03 3156 0.114E-01 0.159E+00
DAV: 27 -0.846127018648E+03 -0.51605E-02 -0.13881E-03 3129 0.760E-02 0.172E+00
DAV: 28 -0.846127782372E+03 -0.76372E-03 -0.77714E-05 3156 0.204E-02 0.174E+00
DAV: 29 -0.846127800267E+03 -0.17895E-04 -0.52029E-06 1932 0.495E-03 0.174E+00
DAV: 30 -0.846127524027E+03 0.27624E-03 -0.50387E-05 2832 0.684E-02 0.176E+00
DAV: 31 -0.846119696313E+03 0.78277E-02 -0.11632E-03 4317 0.227E-01 0.166E+00
DAV: 32 -0.846122109342E+03 -0.24130E-02 -0.55986E-04 3057 0.499E-02 0.167E+00
DAV: 33 -0.846124151168E+03 -0.20418E-02 -0.13563E-04 3669 0.550E-02 0.170E+00
DAV: 34 -0.846123873224E+03 0.27794E-03 -0.14260E-04 3066 0.343E-02 0.173E+00
DAV: 35 -0.846092521679E+03 0.31352E-01 -0.34699E-02 3876 0.861E-01 0.120E+00
DAV: 36 -0.846091476232E+03 0.10454E-02 -0.23695E-02 3102 0.285E-01 0.940E-01
DAV: 37 -0.846084414468E+03 0.70618E-02 -0.99353E-03 4020 0.459E-01 0.610E-01
DAV: 38 -0.846085464282E+03 -0.10498E-02 -0.37504E-03 3102 0.121E-01 0.662E-01
DAV: 39 -0.846085641491E+03 -0.17721E-03 -0.87046E-05 3138 0.231E-02 0.664E-01
DAV: 40 -0.846085606452E+03 0.35038E-04 -0.16090E-05 2031 0.148E-02 0.662E-01
DAV: 41 -0.846082292233E+03 0.33142E-02 -0.86577E-03 3696 0.427E-01 0.257E-01
DAV: 42 -0.846082382995E+03 -0.90762E-04 -0.73711E-03 3120 0.207E-01 0.177E-01
DAV: 43 -0.846082360342E+03 0.22653E-04 -0.48308E-04 3111 0.411E-02 0.175E-01
DAV: 44 -0.846082358758E+03 0.15845E-05 -0.49076E-05 2895 0.259E-02
1 F= -.84608236E+03 E0= -.84610286E+03 d E =0.614944E-01