iterations/neb0_image01_iter31_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 0.423098616588E+04 0.42310E+04 -0.23863E+05 2892 0.117E+03
DAV: 2 -0.430801362207E+03 -0.46618E+04 -0.45587E+04 3360 0.329E+02
DAV: 3 -0.943468038114E+03 -0.51267E+03 -0.51046E+03 3120 0.117E+02
DAV: 4 -0.955677449990E+03 -0.12209E+02 -0.12164E+02 3183 0.195E+01
DAV: 5 -0.956079119057E+03 -0.40167E+00 -0.40113E+00 3201 0.320E+00 0.812E+01
DAV: 6 -0.848012238213E+03 0.10807E+03 -0.47114E+02 3066 0.347E+01 0.376E+01
DAV: 7 -0.847548710375E+03 0.46353E+00 -0.14369E+01 3543 0.606E+00 0.146E+01
DAV: 8 -0.847213640943E+03 0.33507E+00 -0.95779E-01 3165 0.237E+00 0.593E+00
DAV: 9 -0.847169763664E+03 0.43877E-01 -0.41086E-01 3192 0.151E+00 0.858E-01
DAV: 10 -0.847176532712E+03 -0.67690E-02 -0.70736E-02 3120 0.596E-01 0.590E-01
DAV: 11 -0.847176485769E+03 0.46943E-04 -0.64976E-03 3120 0.208E-01 0.334E-01
DAV: 12 -0.847178033588E+03 -0.15478E-02 -0.69815E-03 3039 0.244E-01 0.117E-01
DAV: 13 -0.847181400475E+03 -0.33669E-02 -0.43114E-03 3210 0.209E-01 0.134E-01
DAV: 14 -0.847185280303E+03 -0.38798E-02 -0.27788E-03 3120 0.137E-01 0.937E-02
DAV: 15 -0.847190139602E+03 -0.48593E-02 -0.12392E-03 3075 0.879E-02 0.368E-02
DAV: 16 -0.847192308023E+03 -0.21684E-02 -0.40231E-04 3102 0.478E-02 0.367E-02
DAV: 17 -0.847193344396E+03 -0.10364E-02 -0.19906E-04 3084 0.337E-02 0.252E-02
DAV: 18 -0.847194057467E+03 -0.71307E-03 -0.26695E-05 2328 0.184E-02 0.135E-02
DAV: 19 -0.847194614060E+03 -0.55659E-03 -0.41875E-05 2706 0.213E-02 0.725E-03
DAV: 20 -0.847194704863E+03 -0.90803E-04 -0.31762E-05 2661 0.142E-02 0.683E-03
DAV: 21 -0.847194739149E+03 -0.34286E-04 -0.33198E-06 2004 0.427E-03 0.588E-03
DAV: 22 -0.847194759873E+03 -0.20725E-04 -0.21576E-06 1995 0.348E-03 0.266E-03
DAV: 23 -0.847194768370E+03 -0.84969E-05 -0.16381E-06 1986 0.312E-03
1 F= -.84719477E+03 E0= -.84719863E+03 d E =0.115958E-01