iterations/neb0_image07_iter14_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 0.422801885649E+04 0.42280E+04 -0.23850E+05 2892 0.117E+03
DAV: 2 -0.423212976536E+03 -0.46512E+04 -0.45535E+04 3339 0.329E+02
DAV: 3 -0.941271323305E+03 -0.51806E+03 -0.51571E+03 3120 0.118E+02
DAV: 4 -0.953793343866E+03 -0.12522E+02 -0.12473E+02 3192 0.197E+01
DAV: 5 -0.954207003117E+03 -0.41366E+00 -0.41309E+00 3165 0.324E+00 0.809E+01
DAV: 6 -0.846435377982E+03 0.10777E+03 -0.47042E+02 3057 0.347E+01 0.374E+01
DAV: 7 -0.845973667496E+03 0.46171E+00 -0.14392E+01 3543 0.609E+00 0.146E+01
DAV: 8 -0.845618788007E+03 0.35488E+00 -0.94397E-01 3174 0.232E+00 0.599E+00
DAV: 9 -0.845547725689E+03 0.71062E-01 -0.42752E-01 3174 0.149E+00 0.881E-01
DAV: 10 -0.845542275041E+03 0.54506E-02 -0.66999E-02 3120 0.595E-01 0.576E-01
DAV: 11 -0.845535190361E+03 0.70847E-02 -0.77253E-03 3120 0.241E-01 0.306E-01
DAV: 12 -0.845529166944E+03 0.60234E-02 -0.67368E-03 3138 0.271E-01 0.127E-01
DAV: 13 -0.845527987372E+03 0.11796E-02 -0.56411E-03 3057 0.289E-01 0.159E-01
DAV: 14 -0.845529072698E+03 -0.10853E-02 -0.46972E-03 3093 0.210E-01 0.195E-01
DAV: 15 -0.845529877837E+03 -0.80514E-03 -0.14406E-03 3273 0.995E-02 0.168E-01
DAV: 16 -0.845530583561E+03 -0.70572E-03 -0.68061E-04 3048 0.565E-02 0.141E-01
DAV: 17 -0.845534818158E+03 -0.42346E-02 -0.18553E-03 3471 0.128E-01 0.825E-02
DAV: 18 -0.845539128545E+03 -0.43104E-02 -0.25983E-03 4002 0.171E-01 0.130E-01
DAV: 19 -0.845540331034E+03 -0.12025E-02 -0.12110E-03 3138 0.101E-01 0.166E-01
DAV: 20 -0.845540499744E+03 -0.16871E-03 -0.24711E-04 3147 0.313E-02 0.180E-01
DAV: 21 -0.845540463621E+03 0.36123E-04 -0.11310E-05 2049 0.110E-02 0.183E-01
DAV: 22 -0.845539222275E+03 0.12413E-02 -0.10730E-03 4416 0.178E-01 0.177E-01
DAV: 23 -0.845538789578E+03 0.43270E-03 -0.12700E-03 3543 0.108E-01 0.176E-01
DAV: 24 -0.845537382269E+03 0.14073E-02 -0.69786E-04 4326 0.170E-01 0.289E-01
DAV: 25 -0.845538057982E+03 -0.67571E-03 -0.79458E-04 2985 0.691E-02 0.197E-01
DAV: 26 -0.845539785248E+03 -0.17273E-02 -0.39776E-04 4398 0.103E-01 0.151E-01
DAV: 27 -0.845542188550E+03 -0.24033E-02 -0.11029E-03 4146 0.186E-01 0.124E-01
DAV: 28 -0.845543373791E+03 -0.11852E-02 -0.15322E-03 4164 0.171E-01 0.143E-01
DAV: 29 -0.845543943908E+03 -0.57012E-03 -0.10234E-03 3147 0.795E-02 0.180E-01
DAV: 30 -0.845544037076E+03 -0.93168E-04 -0.10041E-04 3084 0.194E-02 0.187E-01
DAV: 31 -0.845544298435E+03 -0.26136E-03 -0.20262E-05 2355 0.287E-02 0.190E-01
DAV: 32 -0.845545448197E+03 -0.11498E-02 -0.36436E-04 4218 0.108E-01 0.214E-01
DAV: 33 -0.845545081157E+03 0.36704E-03 -0.14598E-04 2913 0.342E-02 0.217E-01
DAV: 34 -0.845545316210E+03 -0.23505E-03 -0.45672E-05 2985 0.237E-02 0.210E-01
DAV: 35 -0.845545340152E+03 -0.23942E-04 -0.10810E-05 2184 0.562E-03 0.211E-01
DAV: 36 -0.845545317294E+03 0.22858E-04 -0.10459E-05 2022 0.640E-03 0.206E-01
DAV: 37 -0.845545430955E+03 -0.11366E-03 -0.34918E-06 2004 0.834E-03 0.210E-01
DAV: 38 -0.845545651946E+03 -0.22099E-03 -0.63680E-04 3048 0.416E-02 0.288E-01
DAV: 39 -0.845545822932E+03 -0.17099E-03 -0.28097E-05 2616 0.146E-02 0.294E-01
DAV: 40 -0.845545891849E+03 -0.68917E-04 -0.18124E-05 2364 0.854E-03 0.301E-01
DAV: 41 -0.845545984745E+03 -0.92895E-04 -0.21070E-06 1950 0.781E-03 0.303E-01
DAV: 42 -0.845544843089E+03 0.11417E-02 -0.26783E-04 3831 0.904E-02 0.262E-01
DAV: 43 -0.845543166412E+03 0.16767E-02 -0.22543E-03 4371 0.181E-01 0.158E-01
DAV: 44 -0.845543214467E+03 -0.48055E-04 -0.11106E-03 3057 0.548E-02 0.119E-01
DAV: 45 -0.845542698953E+03 0.51551E-03 -0.25891E-04 3948 0.860E-02 0.102E-01
DAV: 46 -0.845541759500E+03 0.93945E-03 -0.10505E-03 4398 0.169E-01 0.113E-01
DAV: 47 -0.845540601603E+03 0.11579E-02 -0.17881E-03 4101 0.152E-01 0.183E-01
DAV: 48 -0.845540313880E+03 0.28772E-03 -0.75757E-04 3048 0.515E-02 0.194E-01
DAV: 49 -0.845540411647E+03 -0.97767E-04 -0.13242E-05 2139 0.157E-02 0.180E-01
DAV: 50 -0.845540531704E+03 -0.12006E-03 -0.11976E-05 2193 0.113E-02 0.172E-01
DAV: 51 -0.845540797842E+03 -0.26614E-03 -0.33325E-05 2859 0.267E-02 0.151E-01
DAV: 52 -0.845541499810E+03 -0.70197E-03 -0.23383E-04 4398 0.903E-02 0.100E-01
DAV: 53 -0.845542330266E+03 -0.83046E-03 -0.77925E-04 4317 0.149E-01 0.828E-02
DAV: 54 -0.845542757526E+03 -0.42726E-03 -0.85103E-04 3120 0.705E-02 0.928E-02
DAV: 55 -0.845542985449E+03 -0.22792E-03 -0.11927E-04 3462 0.407E-02 0.959E-02
DAV: 56 -0.845543035177E+03 -0.49728E-04 -0.48664E-05 3012 0.139E-02 0.954E-02
DAV: 57 -0.845543368507E+03 -0.33333E-03 -0.59714E-05 2922 0.516E-02 0.102E-01
DAV: 58 -0.845543718947E+03 -0.35044E-03 -0.12928E-04 3741 0.492E-02 0.114E-01
DAV: 59 -0.845543928050E+03 -0.20910E-03 -0.94869E-05 3129 0.296E-02 0.122E-01
DAV: 60 -0.845543927554E+03 0.49606E-06 -0.30318E-05 2733 0.926E-03
1 F= -.84554393E+03 E0= -.84554795E+03 d E =0.120600E-01