iterations/neb0_image06_iter22_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 0.423068929701E+04 0.42307E+04 -0.23852E+05 2892 0.117E+03
DAV: 2 -0.424843663439E+03 -0.46555E+04 -0.45578E+04 3357 0.329E+02
DAV: 3 -0.941325829744E+03 -0.51648E+03 -0.51417E+03 3120 0.118E+02
DAV: 4 -0.953746507137E+03 -0.12421E+02 -0.12374E+02 3192 0.196E+01
DAV: 5 -0.954156675012E+03 -0.41017E+00 -0.40961E+00 3192 0.323E+00 0.808E+01
DAV: 6 -0.846343867332E+03 0.10781E+03 -0.47010E+02 3057 0.347E+01 0.374E+01
DAV: 7 -0.845902980443E+03 0.44089E+00 -0.14543E+01 3543 0.611E+00 0.145E+01
DAV: 8 -0.845547561625E+03 0.35542E+00 -0.95594E-01 3156 0.235E+00 0.602E+00
DAV: 9 -0.845473711534E+03 0.73850E-01 -0.43070E-01 3183 0.151E+00 0.869E-01
DAV: 10 -0.845467370718E+03 0.63408E-02 -0.72051E-02 3093 0.623E-01 0.578E-01
DAV: 11 -0.845459971937E+03 0.73988E-02 -0.79929E-03 3147 0.252E-01 0.317E-01
DAV: 12 -0.845452638428E+03 0.73335E-02 -0.72705E-03 3273 0.299E-01 0.161E-01
DAV: 13 -0.845448083418E+03 0.45550E-02 -0.74899E-03 3372 0.333E-01 0.286E-01
DAV: 14 -0.845450133952E+03 -0.20505E-02 -0.36550E-03 3228 0.182E-01 0.223E-01
DAV: 15 -0.845451158526E+03 -0.10246E-02 -0.26814E-03 3084 0.115E-01 0.195E-01
DAV: 16 -0.845454818845E+03 -0.36603E-02 -0.33583E-03 3966 0.194E-01 0.147E-01
DAV: 17 -0.845462472412E+03 -0.76536E-02 -0.67460E-03 4146 0.315E-01 0.265E-01
DAV: 18 -0.845467061862E+03 -0.45895E-02 -0.61311E-03 3327 0.251E-01 0.393E-01
DAV: 19 -0.845466520666E+03 0.54120E-03 -0.18984E-03 3102 0.865E-02 0.412E-01
DAV: 20 -0.845465576110E+03 0.94456E-03 -0.29757E-04 3678 0.639E-02 0.384E-01
DAV: 21 -0.845461685137E+03 0.38910E-02 -0.70984E-03 4965 0.451E-01 0.258E-01
DAV: 22 -0.845455940837E+03 0.57443E-02 -0.15215E-02 4200 0.452E-01 0.374E-01
DAV: 23 -0.845454214076E+03 0.17268E-02 -0.72540E-03 3165 0.224E-01 0.982E-02
DAV: 24 -0.845454759402E+03 -0.54533E-03 -0.10705E-03 3057 0.617E-02 0.117E-01
DAV: 25 -0.845456725031E+03 -0.19656E-02 -0.63875E-04 4416 0.123E-01 0.305E-01
DAV: 26 -0.845455225715E+03 0.14993E-02 -0.53402E-04 3417 0.116E-01 0.136E-01
DAV: 27 -0.845455940265E+03 -0.71455E-03 -0.26521E-04 3642 0.800E-02 0.975E-02
DAV: 28 -0.845456393162E+03 -0.45290E-03 -0.23654E-04 3633 0.676E-02 0.128E-01
DAV: 29 -0.845456410579E+03 -0.17417E-04 -0.14562E-04 3111 0.221E-02 0.138E-01
DAV: 30 -0.845456426351E+03 -0.15771E-04 -0.29394E-06 1959 0.139E-02 0.135E-01
DAV: 31 -0.845456615175E+03 -0.18882E-03 0.25846E-05 3156 0.114E-01 0.185E-01
DAV: 32 -0.845457130443E+03 -0.51527E-03 -0.50107E-05 3615 0.834E-02 0.251E-01
DAV: 33 -0.845457427247E+03 -0.29680E-03 -0.46462E-04 4227 0.169E-01 0.175E-01
DAV: 34 -0.845457631394E+03 -0.20415E-03 -0.61963E-04 3291 0.993E-02 0.198E-01
DAV: 35 -0.845457270514E+03 0.36088E-03 -0.26024E-04 3327 0.678E-02 0.120E-01
DAV: 36 -0.845457662742E+03 -0.39223E-03 -0.87503E-05 3453 0.651E-02 0.168E-01
DAV: 37 -0.845457547441E+03 0.11530E-03 -0.59666E-05 3111 0.527E-02 0.170E-01
DAV: 38 -0.845457526389E+03 0.21053E-04 -0.23455E-05 2319 0.126E-02 0.170E-01
DAV: 39 -0.845457564533E+03 -0.38145E-04 -0.47971E-06 1932 0.591E-03 0.178E-01
DAV: 40 -0.845457408117E+03 0.15642E-03 -0.45742E-06 2364 0.731E-02 0.171E-01
DAV: 41 -0.845457557964E+03 -0.14985E-03 0.39131E-06 2337 0.792E-02 0.172E-01
DAV: 42 -0.845457724866E+03 -0.16690E-03 -0.18473E-04 3966 0.207E-01 0.118E-01
DAV: 43 -0.845457360898E+03 0.36397E-03 -0.33308E-04 4335 0.338E-01 0.157E-01
DAV: 44 -0.845455343934E+03 0.20170E-02 0.20044E-04 4632 0.477E-01 0.181E-01
DAV: 45 -0.845457000895E+03 -0.16570E-02 0.58749E-03 4659 0.497E-01 0.824E-02
DAV: 46 -0.845456775953E+03 0.22494E-03 0.41743E-04 3849 0.287E-01 0.145E-01
DAV: 47 -0.845455221052E+03 0.15549E-02 -0.46924E-04 4227 0.301E-01 0.254E-01
DAV: 48 -0.845456139753E+03 -0.91870E-03 -0.95073E-04 3048 0.144E-01 0.184E-01
DAV: 49 -0.845456739621E+03 -0.59987E-03 -0.46580E-05 4056 0.123E-01 0.170E-01
DAV: 50 -0.845457158946E+03 -0.41932E-03 -0.17844E-04 4443 0.158E-01 0.150E-01
DAV: 51 -0.845457235861E+03 -0.76915E-04 -0.55157E-04 3111 0.481E-02 0.114E-01
DAV: 52 -0.845457263708E+03 -0.27847E-04 -0.54240E-05 3129 0.193E-02 0.901E-02
DAV: 53 -0.845457344421E+03 -0.80714E-04 -0.19084E-06 2373 0.541E-02 0.760E-02
DAV: 54 -0.845457575155E+03 -0.23073E-03 -0.25975E-04 4164 0.160E-01 0.556E-02
DAV: 55 -0.845457656061E+03 -0.80906E-04 -0.48313E-04 3138 0.499E-02 0.480E-02
DAV: 56 -0.845457829135E+03 -0.17307E-03 -0.52901E-05 3237 0.849E-02 0.606E-02
DAV: 57 -0.845457817071E+03 0.12064E-04 -0.11024E-04 3057 0.192E-02 0.693E-02
DAV: 58 -0.845457845200E+03 -0.28129E-04 -0.54940E-06 2040 0.144E-02 0.681E-02
DAV: 59 -0.845457884214E+03 -0.39014E-04 -0.48682E-06 2022 0.199E-02 0.678E-02
DAV: 60 -0.845457872835E+03 0.11380E-04 -0.89305E-06 1833 0.784E-03 0.694E-02
DAV: 61 -0.845458063674E+03 -0.19084E-03 -0.11680E-05 2454 0.777E-02 0.796E-02
DAV: 62 -0.845458345808E+03 -0.28213E-03 -0.19428E-04 4209 0.109E-01 0.901E-02
DAV: 63 -0.845458244881E+03 0.10093E-03 -0.13057E-04 3003 0.422E-02 0.977E-02
DAV: 64 -0.845458301995E+03 -0.57113E-04 -0.17696E-05 2031 0.194E-02 0.976E-02
DAV: 65 -0.845458251383E+03 0.50612E-04 -0.32777E-06 1968 0.170E-02 0.980E-02
DAV: 66 -0.845458337429E+03 -0.86047E-04 -0.42122E-05 2760 0.331E-02 0.996E-02
DAV: 67 -0.845458223347E+03 0.11408E-03 -0.11501E-05 2112 0.366E-02 0.975E-02
DAV: 68 -0.845458049594E+03 0.17375E-03 -0.34270E-05 2706 0.608E-02 0.894E-02
DAV: 69 -0.845457521721E+03 0.52787E-03 -0.37229E-04 4497 0.227E-01 0.732E-02
DAV: 70 -0.845457506185E+03 0.15536E-04 -0.76473E-04 3120 0.607E-02 0.543E-02
DAV: 71 -0.845457599316E+03 -0.93131E-04 -0.59121E-05 3102 0.541E-02 0.494E-02
DAV: 72 -0.845457627986E+03 -0.28670E-04 -0.34772E-05 2733 0.165E-02 0.523E-02
DAV: 73 -0.845457601484E+03 0.26502E-04 -0.51104E-06 1950 0.156E-02 0.525E-02
DAV: 74 -0.845457568391E+03 0.33093E-04 -0.27716E-06 2049 0.188E-02 0.518E-02
DAV: 75 -0.845457547241E+03 0.21150E-04 -0.92622E-06 2022 0.136E-02 0.504E-02
DAV: 76 -0.845457561107E+03 -0.13866E-04 -0.39567E-06 1968 0.857E-03 0.492E-02
DAV: 77 -0.845457590354E+03 -0.29247E-04 -0.63636E-07 1941 0.161E-02 0.500E-02
DAV: 78 -0.845457635513E+03 -0.45158E-04 -0.58956E-06 2049 0.255E-02 0.516E-02
DAV: 79 -0.845457612619E+03 0.22893E-04 -0.67706E-06 1959 0.135E-02 0.526E-02
DAV: 80 -0.845457610071E+03 0.25481E-05 -0.13916E-06 1680 0.221E-03
1 F= -.84545761E+03 E0= -.84546789E+03 d E =0.308358E-01