iterations/neb0_image05_iter68_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 0.422728694476E+04 0.42273E+04 -0.23876E+05 2901 0.117E+03
DAV: 2 -0.428323303363E+03 -0.46556E+04 -0.45594E+04 3360 0.329E+02
DAV: 3 -0.942519671284E+03 -0.51420E+03 -0.51194E+03 3120 0.117E+02
DAV: 4 -0.954845038080E+03 -0.12325E+02 -0.12278E+02 3192 0.196E+01
DAV: 5 -0.955250515041E+03 -0.40548E+00 -0.40494E+00 3201 0.321E+00 0.811E+01
DAV: 6 -0.847110475401E+03 0.10814E+03 -0.46996E+02 3066 0.347E+01 0.375E+01
DAV: 7 -0.846624927449E+03 0.48555E+00 -0.14862E+01 3552 0.627E+00 0.146E+01
DAV: 8 -0.846254772274E+03 0.37016E+00 -0.18197E+00 3399 0.347E+00 0.619E+00
DAV: 9 -0.846159906362E+03 0.94866E-01 -0.69947E-01 3183 0.198E+00 0.120E+00
DAV: 10 -0.846139078647E+03 0.20828E-01 -0.16780E-01 3156 0.977E-01 0.783E-01
DAV: 11 -0.846129285404E+03 0.97932E-02 -0.29961E-02 3129 0.512E-01 0.471E-01
DAV: 12 -0.846123243733E+03 0.60417E-02 -0.10463E-02 3210 0.341E-01 0.339E-01
DAV: 13 -0.846118358070E+03 0.48857E-02 -0.25421E-03 3750 0.377E-01 0.305E-01
DAV: 14 -0.846113773387E+03 0.45847E-02 -0.31811E-03 3255 0.342E-01 0.270E-01
DAV: 15 -0.846114600879E+03 -0.82749E-03 -0.37225E-03 3075 0.118E-01 0.246E-01
DAV: 16 -0.846114371713E+03 0.22917E-03 -0.79658E-05 3165 0.243E-02 0.247E-01
DAV: 17 -0.846114263150E+03 0.10856E-03 -0.28769E-05 2418 0.121E-02 0.248E-01
DAV: 18 -0.846114215155E+03 0.47994E-04 -0.18315E-04 3111 0.300E-02 0.249E-01
DAV: 19 -0.846120392130E+03 -0.61770E-02 -0.22714E-02 2976 0.299E-01 0.682E-01
DAV: 20 -0.846128690679E+03 -0.82985E-02 -0.72069E-03 3111 0.235E-01 0.874E-01
DAV: 21 -0.846128656955E+03 0.33724E-04 -0.22291E-03 3282 0.188E-01 0.756E-01
DAV: 22 -0.846125519535E+03 0.31374E-02 -0.14206E-02 3102 0.301E-01 0.317E-01
DAV: 23 -0.846128652126E+03 -0.31326E-02 -0.19414E-03 3138 0.145E-01 0.313E-01
DAV: 24 -0.846129552819E+03 -0.90069E-03 -0.37731E-04 3111 0.117E-01 0.219E-01
DAV: 25 -0.846130691753E+03 -0.11389E-02 -0.12561E-03 3246 0.172E-01 0.971E-02
DAV: 26 -0.846131510029E+03 -0.81828E-03 -0.39937E-04 3453 0.134E-01 0.103E-01
DAV: 27 -0.846132797830E+03 -0.12878E-02 -0.14355E-03 3921 0.244E-01 0.172E-01
DAV: 28 -0.846133387979E+03 -0.59015E-03 -0.11491E-03 3174 0.128E-01 0.178E-01
DAV: 29 -0.846133728560E+03 -0.34058E-03 -0.15081E-04 3282 0.855E-02 0.169E-01
DAV: 30 -0.846133504151E+03 0.22441E-03 -0.21959E-04 3021 0.539E-02 0.184E-01
DAV: 31 -0.846133646815E+03 -0.14266E-03 -0.81993E-06 2058 0.238E-02 0.193E-01
DAV: 32 -0.846134850827E+03 -0.12040E-02 -0.10059E-03 3993 0.157E-01 0.294E-01
DAV: 33 -0.846133288163E+03 0.15627E-02 -0.53167E-04 4407 0.242E-01 0.229E-01
DAV: 34 -0.846132466441E+03 0.82172E-03 -0.13543E-03 4263 0.174E-01 0.157E-01
DAV: 35 -0.846132441520E+03 0.24921E-04 -0.32931E-04 3255 0.774E-02 0.177E-01
DAV: 36 -0.846131091094E+03 0.13504E-02 -0.88066E-04 4614 0.393E-01 0.115E-01
DAV: 37 -0.846130754044E+03 0.33705E-03 -0.15902E-03 3228 0.144E-01 0.126E-01
DAV: 38 -0.846131105415E+03 -0.35137E-03 -0.44872E-04 3120 0.738E-02 0.104E-01
DAV: 39 -0.846131289461E+03 -0.18405E-03 -0.23124E-05 2985 0.545E-02 0.996E-02
DAV: 40 -0.846132091214E+03 -0.80175E-03 0.18170E-04 4524 0.310E-01 0.676E-02
DAV: 41 -0.846132454586E+03 -0.36337E-03 -0.96724E-04 3246 0.112E-01 0.678E-02
DAV: 42 -0.846132553135E+03 -0.98548E-04 -0.36483E-04 3147 0.414E-02 0.858E-02
DAV: 43 -0.846132808277E+03 -0.25514E-03 -0.82167E-06 2553 0.815E-02 0.924E-02
DAV: 44 -0.846133109320E+03 -0.30104E-03 -0.12282E-04 3831 0.924E-02 0.966E-02
DAV: 45 -0.846134101508E+03 -0.99219E-03 -0.11214E-04 3975 0.252E-01 0.111E-01
DAV: 46 -0.846133459760E+03 0.64175E-03 -0.30381E-04 3480 0.157E-01 0.122E-01
DAV: 47 -0.846132808704E+03 0.65106E-03 -0.16216E-04 3903 0.176E-01 0.103E-01
DAV: 48 -0.846132364764E+03 0.44394E-03 -0.30679E-04 4146 0.146E-01 0.878E-02
DAV: 49 -0.846131873661E+03 0.49110E-03 -0.31282E-04 4290 0.180E-01 0.699E-02
DAV: 50 -0.846131419508E+03 0.45415E-03 -0.45561E-04 4353 0.177E-01 0.665E-02
DAV: 51 -0.846131236478E+03 0.18303E-03 -0.76231E-04 3120 0.965E-02 0.613E-02
DAV: 52 -0.846130808726E+03 0.42775E-03 -0.12884E-05 3561 0.110E-01 0.818E-02
DAV: 53 -0.846130923822E+03 -0.11510E-03 -0.22557E-04 3057 0.336E-02 0.720E-02
DAV: 54 -0.846131015435E+03 -0.91613E-04 -0.43161E-08 2022 0.245E-02 0.666E-02
DAV: 55 -0.846131244401E+03 -0.22897E-03 -0.26750E-05 3129 0.682E-02 0.559E-02
DAV: 56 -0.846131499081E+03 -0.25468E-03 -0.13785E-04 4029 0.851E-02 0.549E-02
DAV: 57 -0.846131495797E+03 0.32847E-05 -0.15838E-04 3075 0.224E-02 0.640E-02
DAV: 58 -0.846131427392E+03 0.68405E-04 0.17293E-06 1995 0.232E-02 0.673E-02
DAV: 59 -0.846131701304E+03 -0.27391E-03 0.42424E-05 2283 0.922E-02 0.627E-02
DAV: 60 -0.846131875637E+03 -0.17433E-03 -0.91945E-05 3633 0.660E-02 0.637E-02
DAV: 61 -0.846131862141E+03 0.13496E-04 -0.75462E-05 2958 0.153E-02 0.718E-02
DAV: 62 -0.846131862866E+03 -0.72563E-06 -0.30770E-06 1788 0.333E-03
1 F= -.84613186E+03 E0= -.84614643E+03 d E =0.436989E-01