iterations/neb0_image05_iter27_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 0.423570163328E+04 0.42357E+04 -0.23859E+05 2892 0.117E+03
DAV: 2 -0.424994119217E+03 -0.46607E+04 -0.45649E+04 3351 0.329E+02
DAV: 3 -0.941013384958E+03 -0.51602E+03 -0.51371E+03 3120 0.118E+02
DAV: 4 -0.953430238582E+03 -0.12417E+02 -0.12369E+02 3192 0.196E+01
DAV: 5 -0.953839205221E+03 -0.40897E+00 -0.40840E+00 3183 0.322E+00 0.810E+01
DAV: 6 -0.845647676115E+03 0.10819E+03 -0.47096E+02 3057 0.347E+01 0.375E+01
DAV: 7 -0.845227978290E+03 0.41970E+00 -0.14496E+01 3543 0.607E+00 0.145E+01
DAV: 8 -0.844890384668E+03 0.33759E+00 -0.95887E-01 3156 0.239E+00 0.599E+00
DAV: 9 -0.844827260713E+03 0.63124E-01 -0.42790E-01 3192 0.153E+00 0.865E-01
DAV: 10 -0.844818526680E+03 0.87340E-02 -0.71358E-02 3111 0.671E-01 0.661E-01
DAV: 11 -0.844814245168E+03 0.42815E-02 -0.14309E-02 3309 0.421E-01 0.776E-01
DAV: 12 -0.844807012512E+03 0.72327E-02 -0.93562E-03 3588 0.269E-01 0.326E-01
DAV: 13 -0.844799518739E+03 0.74938E-02 -0.79935E-03 3102 0.356E-01 0.275E-01
DAV: 14 -0.844796527574E+03 0.29912E-02 -0.43709E-03 3147 0.194E-01 0.363E-01
DAV: 15 -0.844800136208E+03 -0.36086E-02 -0.88826E-04 3840 0.277E-01 0.263E-01
DAV: 16 -0.844801428104E+03 -0.12919E-02 -0.25910E-03 3147 0.156E-01 0.212E-01
DAV: 17 -0.844803611627E+03 -0.21835E-02 -0.17414E-03 3876 0.244E-01 0.133E-01
DAV: 18 -0.844809864599E+03 -0.62530E-02 -0.34277E-03 3651 0.342E-01 0.167E-01
DAV: 19 -0.844812558777E+03 -0.26942E-02 -0.35745E-03 3111 0.183E-01 0.146E-01
DAV: 20 -0.844813872942E+03 -0.13142E-02 -0.37429E-04 3111 0.108E-01 0.137E-01
DAV: 21 -0.844816411997E+03 -0.25391E-02 -0.44642E-04 4470 0.242E-01 0.137E-01
DAV: 22 -0.844817682564E+03 -0.12706E-02 -0.62872E-04 3624 0.164E-01 0.151E-01
DAV: 23 -0.844818148250E+03 -0.46569E-03 -0.71597E-04 3156 0.744E-02 0.170E-01
DAV: 24 -0.844817993285E+03 0.15496E-03 -0.12562E-04 3066 0.441E-02 0.168E-01
DAV: 25 -0.844816914913E+03 0.10784E-02 -0.25431E-04 4047 0.203E-01 0.150E-01
DAV: 26 -0.844815335926E+03 0.15790E-02 -0.15300E-03 4398 0.475E-01 0.136E-01
DAV: 27 -0.844814888260E+03 0.44767E-03 -0.31186E-03 3606 0.272E-01 0.128E-01
DAV: 28 -0.844814943462E+03 -0.55202E-04 -0.19519E-03 3102 0.929E-02 0.100E-01
DAV: 29 -0.844815068447E+03 -0.12498E-03 -0.81899E-05 3093 0.344E-02 0.871E-02
DAV: 30 -0.844814957636E+03 0.11081E-03 0.20602E-06 2049 0.399E-02 0.963E-02
DAV: 31 -0.844815078488E+03 -0.12085E-03 0.58547E-06 2004 0.356E-02 0.873E-02
DAV: 32 -0.844815639439E+03 -0.56095E-03 -0.63789E-05 3363 0.730E-02 0.660E-02
DAV: 33 -0.844816444016E+03 -0.80458E-03 0.24222E-04 4164 0.289E-01 0.492E-02
DAV: 34 -0.844817339330E+03 -0.89531E-03 -0.10841E-03 4326 0.315E-01 0.688E-02
DAV: 35 -0.844817696321E+03 -0.35699E-03 -0.18092E-03 3129 0.843E-02 0.101E-01
DAV: 36 -0.844817685654E+03 0.10667E-04 -0.11867E-04 3138 0.198E-02 0.106E-01
DAV: 37 -0.844817673765E+03 0.11889E-04 -0.18339E-06 1905 0.362E-03 0.105E-01
DAV: 38 -0.844817695151E+03 -0.21385E-04 -0.66257E-06 2004 0.907E-03 0.101E-01
DAV: 39 -0.844818989452E+03 -0.12943E-02 -0.33218E-04 4173 0.273E-01 0.106E-01
DAV: 40 -0.844820228649E+03 -0.12392E-02 -0.64173E-04 3930 0.199E-01 0.128E-01
DAV: 41 -0.844819250473E+03 0.97818E-03 -0.35174E-04 3327 0.156E-01 0.123E-01
DAV: 42 -0.844818263114E+03 0.98736E-03 -0.28696E-04 3840 0.186E-01 0.105E-01
DAV: 43 -0.844817218496E+03 0.10446E-02 -0.50851E-04 4119 0.259E-01 0.912E-02
DAV: 44 -0.844816520331E+03 0.69817E-03 -0.76136E-04 4092 0.256E-01 0.860E-02
DAV: 45 -0.844816331148E+03 0.18918E-03 -0.10568E-03 3183 0.133E-01 0.738E-02
DAV: 46 -0.844816376861E+03 -0.45713E-04 -0.48711E-04 3057 0.387E-02 0.554E-02
DAV: 47 -0.844816377726E+03 -0.86579E-06 -0.53363E-06 1977 0.390E-03
1 F= -.84481638E+03 E0= -.84482634E+03 d E =0.298827E-01