iterations/neb0_image08_iter19_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 0.423398746422E+04 0.42340E+04 -0.23859E+05 2892 0.117E+03
DAV: 2 -0.426889010624E+03 -0.46609E+04 -0.45619E+04 3357 0.329E+02
DAV: 3 -0.942574824289E+03 -0.51569E+03 -0.51345E+03 3120 0.118E+02
DAV: 4 -0.954924790258E+03 -0.12350E+02 -0.12304E+02 3192 0.196E+01
DAV: 5 -0.955326257566E+03 -0.40147E+00 -0.40093E+00 3201 0.320E+00 0.811E+01
DAV: 6 -0.847222298219E+03 0.10810E+03 -0.47097E+02 3057 0.347E+01 0.375E+01
DAV: 7 -0.846746290681E+03 0.47601E+00 -0.14469E+01 3543 0.620E+00 0.146E+01
DAV: 8 -0.846394885036E+03 0.35141E+00 -0.19997E+00 3399 0.329E+00 0.623E+00
DAV: 9 -0.846308983876E+03 0.85901E-01 -0.63611E-01 3183 0.187E+00 0.117E+00
DAV: 10 -0.846298572762E+03 0.10411E-01 -0.14788E-01 3147 0.823E-01 0.764E-01
DAV: 11 -0.846289206098E+03 0.93667E-02 -0.25921E-02 3192 0.443E-01 0.415E-01
DAV: 12 -0.846281213130E+03 0.79930E-02 -0.85179E-03 3093 0.294E-01 0.247E-01
DAV: 13 -0.846274960203E+03 0.62529E-02 -0.69850E-03 3336 0.277E-01 0.274E-01
DAV: 14 -0.846273522213E+03 0.14380E-02 -0.37626E-03 3129 0.151E-01 0.204E-01
DAV: 15 -0.846273792618E+03 -0.27041E-03 -0.34975E-03 3426 0.159E-01 0.313E-01
DAV: 16 -0.846272504733E+03 0.12879E-02 -0.22588E-03 3075 0.146E-01 0.289E-01
DAV: 17 -0.846271400355E+03 0.11044E-02 -0.33058E-03 4011 0.287E-01 0.272E-01
DAV: 18 -0.846274464951E+03 -0.30646E-02 -0.13124E-03 3273 0.179E-01 0.388E-01
DAV: 19 -0.846274316594E+03 0.14836E-03 -0.74708E-04 3066 0.740E-02 0.342E-01
DAV: 20 -0.846275992275E+03 -0.16757E-02 -0.40774E-04 4425 0.174E-01 0.156E-01
DAV: 21 -0.846281991814E+03 -0.59995E-02 -0.15105E-03 4209 0.419E-01 0.138E-01
DAV: 22 -0.846284001988E+03 -0.20102E-02 -0.45573E-03 3147 0.218E-01 0.182E-01
DAV: 23 -0.846283993279E+03 0.87093E-05 -0.13794E-03 3030 0.789E-02 0.218E-01
DAV: 24 -0.846284879273E+03 -0.88599E-03 -0.64725E-05 3219 0.924E-02 0.217E-01
DAV: 25 -0.846289824190E+03 -0.49449E-02 -0.31540E-03 4740 0.479E-01 0.287E-01
DAV: 26 -0.846289963211E+03 -0.13902E-03 -0.27640E-03 3102 0.750E-02 0.332E-01
DAV: 27 -0.846291345338E+03 -0.13821E-02 -0.21184E-04 3804 0.104E-01 0.356E-01
DAV: 28 -0.846289481841E+03 0.18635E-02 -0.30531E-04 3768 0.140E-01 0.308E-01
DAV: 29 -0.846286267457E+03 0.32144E-02 -0.55651E-03 4218 0.399E-01 0.200E-01
DAV: 30 -0.846286423448E+03 -0.15599E-03 -0.42440E-03 3120 0.121E-01 0.182E-01
DAV: 31 -0.846286236223E+03 0.18722E-03 -0.10613E-04 3363 0.406E-02 0.181E-01
DAV: 32 -0.846286201587E+03 0.34637E-04 -0.57938E-05 2976 0.153E-02 0.175E-01
DAV: 33 -0.846286402939E+03 -0.20135E-03 -0.99251E-06 2076 0.273E-02 0.178E-01
DAV: 34 -0.846284539530E+03 0.18634E-02 -0.15684E-03 4497 0.331E-01 0.164E-01
DAV: 35 -0.846283813037E+03 0.72649E-03 -0.21269E-03 3714 0.205E-01 0.177E-01
DAV: 36 -0.846283319062E+03 0.49398E-03 -0.17500E-03 3165 0.130E-01 0.190E-01
DAV: 37 -0.846283468778E+03 -0.14972E-03 -0.33767E-04 3030 0.516E-02 0.171E-01
DAV: 38 -0.846284123889E+03 -0.65511E-03 -0.35023E-04 4479 0.142E-01 0.153E-01
DAV: 39 -0.846285996855E+03 -0.18730E-02 -0.26156E-03 4767 0.406E-01 0.142E-01
DAV: 40 -0.846287993901E+03 -0.19970E-02 -0.55480E-03 3336 0.263E-01 0.171E-01
DAV: 41 -0.846288734575E+03 -0.74067E-03 -0.18670E-03 3183 0.102E-01 0.203E-01
DAV: 42 -0.846289641616E+03 -0.90704E-03 -0.28018E-04 4524 0.102E-01 0.227E-01
DAV: 43 -0.846291477602E+03 -0.18360E-02 -0.68386E-04 4272 0.181E-01 0.267E-01
DAV: 44 -0.846290239175E+03 0.12384E-02 -0.46532E-04 3561 0.117E-01 0.259E-01
DAV: 45 -0.846290193059E+03 0.46116E-04 -0.12151E-04 3192 0.205E-02 0.252E-01
DAV: 46 -0.846290375427E+03 -0.18237E-03 -0.13375E-05 2004 0.158E-02 0.249E-01
DAV: 47 -0.846289154838E+03 0.12206E-02 -0.56693E-04 4263 0.183E-01 0.200E-01
DAV: 48 -0.846288293073E+03 0.86177E-03 -0.10193E-03 4083 0.135E-01 0.172E-01
DAV: 49 -0.846288298685E+03 -0.56116E-05 -0.43837E-04 3084 0.374E-02 0.164E-01
DAV: 50 -0.846288294140E+03 0.45451E-05 -0.32421E-06 1986 0.351E-03
1 F= -.84628829E+03 E0= -.84629754E+03 d E =0.277320E-01