iterations/neb0_image07_iter30_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 0.423615173467E+04 0.42362E+04 -0.23861E+05 2892 0.117E+03
DAV: 2 -0.425401733365E+03 -0.46616E+04 -0.45642E+04 3348 0.329E+02
DAV: 3 -0.942452594153E+03 -0.51705E+03 -0.51478E+03 3120 0.118E+02
DAV: 4 -0.954869975492E+03 -0.12417E+02 -0.12371E+02 3192 0.196E+01
DAV: 5 -0.955273257382E+03 -0.40328E+00 -0.40276E+00 3201 0.320E+00 0.811E+01
DAV: 6 -0.847167204003E+03 0.10811E+03 -0.47090E+02 3057 0.347E+01 0.375E+01
DAV: 7 -0.846695576615E+03 0.47163E+00 -0.14565E+01 3534 0.605E+00 0.146E+01
DAV: 8 -0.846335089597E+03 0.36049E+00 -0.95034E-01 3156 0.233E+00 0.597E+00
DAV: 9 -0.846259579576E+03 0.75510E-01 -0.42862E-01 3174 0.150E+00 0.871E-01
DAV: 10 -0.846253548401E+03 0.60312E-02 -0.68197E-02 3120 0.582E-01 0.571E-01
DAV: 11 -0.846246443839E+03 0.71046E-02 -0.67947E-03 3138 0.233E-01 0.312E-01
DAV: 12 -0.846239862711E+03 0.65811E-02 -0.76414E-03 3138 0.293E-01 0.127E-01
DAV: 13 -0.846239304396E+03 0.55832E-03 -0.58277E-03 3066 0.271E-01 0.151E-01
DAV: 14 -0.846242018220E+03 -0.27138E-02 -0.40155E-03 3075 0.202E-01 0.122E-01
DAV: 15 -0.846242871115E+03 -0.85289E-03 -0.17097E-03 3120 0.132E-01 0.171E-01
DAV: 16 -0.846244321483E+03 -0.14504E-02 -0.74193E-04 3237 0.759E-02 0.124E-01
DAV: 17 -0.846247179604E+03 -0.28581E-02 -0.12934E-03 3084 0.769E-02 0.113E-01
DAV: 18 -0.846249490537E+03 -0.23109E-02 -0.94152E-04 3939 0.100E-01 0.793E-02
DAV: 19 -0.846250918639E+03 -0.14281E-02 -0.68912E-04 3705 0.923E-02 0.802E-02
DAV: 20 -0.846251589834E+03 -0.67119E-03 -0.42437E-04 3219 0.647E-02 0.899E-02
DAV: 21 -0.846251715962E+03 -0.12613E-03 -0.90546E-05 3120 0.238E-02 0.927E-02
DAV: 22 -0.846251751152E+03 -0.35190E-04 -0.10942E-05 2265 0.979E-03 0.944E-02
DAV: 23 -0.846251537162E+03 0.21399E-03 -0.91888E-05 3255 0.559E-02 0.982E-02
DAV: 24 -0.846252098564E+03 -0.56140E-03 -0.19256E-04 3237 0.899E-02 0.101E-01
DAV: 25 -0.846253040198E+03 -0.94163E-03 -0.90511E-04 4137 0.112E-01 0.150E-01
DAV: 26 -0.846251952171E+03 0.10880E-02 -0.15160E-03 4560 0.206E-01 0.113E-01
DAV: 27 -0.846250977042E+03 0.97513E-03 -0.40756E-03 4452 0.236E-01 0.166E-01
DAV: 28 -0.846245316685E+03 0.56604E-02 -0.37711E-03 4326 0.332E-01 0.233E-01
DAV: 29 -0.846246116614E+03 -0.79993E-03 -0.31561E-03 3021 0.945E-02 0.274E-01
DAV: 30 -0.846245388829E+03 0.72779E-03 -0.14938E-04 3084 0.338E-02 0.235E-01
DAV: 31 -0.846247677045E+03 -0.22882E-02 -0.43586E-04 4254 0.123E-01 0.316E-01
DAV: 32 -0.846248481554E+03 -0.80451E-03 -0.26590E-04 3300 0.503E-02 0.292E-01
DAV: 33 -0.846246810171E+03 0.16714E-02 -0.16281E-03 4434 0.147E-01 0.291E-01
DAV: 34 -0.846246264838E+03 0.54533E-03 -0.12282E-03 3120 0.850E-02 0.261E-01
DAV: 35 -0.846247179425E+03 -0.91459E-03 -0.17105E-04 3381 0.565E-02 0.307E-01
DAV: 36 -0.846248297279E+03 -0.11179E-02 -0.45039E-04 3759 0.837E-02 0.326E-01
DAV: 37 -0.846245613287E+03 0.26840E-02 -0.84179E-04 3948 0.147E-01 0.202E-01
DAV: 38 -0.846249484525E+03 -0.38712E-02 -0.11548E-03 4803 0.223E-01 0.286E-01
DAV: 39 -0.846250819962E+03 -0.13354E-02 -0.20228E-03 3201 0.123E-01 0.218E-01
DAV: 40 -0.846250853485E+03 -0.33523E-04 -0.38718E-04 3102 0.424E-02 0.238E-01
DAV: 41 -0.846250758549E+03 0.94936E-04 -0.23068E-05 2517 0.103E-02 0.244E-01
DAV: 42 -0.846250795696E+03 -0.37147E-04 -0.23715E-06 1941 0.483E-03 0.240E-01
DAV: 43 -0.846251125022E+03 -0.32933E-03 -0.18179E-05 2157 0.228E-02 0.223E-01
DAV: 44 -0.846251927141E+03 -0.80212E-03 -0.22386E-04 3867 0.632E-02 0.182E-01
DAV: 45 -0.846252122440E+03 -0.19530E-03 -0.11159E-04 3084 0.168E-02 0.182E-01
DAV: 46 -0.846252223711E+03 -0.10127E-03 -0.67748E-06 2094 0.115E-02 0.175E-01
DAV: 47 -0.846252351033E+03 -0.12732E-03 -0.33823E-05 2769 0.182E-02 0.166E-01
DAV: 48 -0.846252400526E+03 -0.49493E-04 -0.76375E-06 2094 0.994E-03 0.162E-01
DAV: 49 -0.846252752278E+03 -0.35175E-03 -0.18103E-04 3705 0.723E-02 0.122E-01
DAV: 50 -0.846253195232E+03 -0.44295E-03 -0.63597E-04 3894 0.102E-01 0.103E-01
DAV: 51 -0.846253439286E+03 -0.24405E-03 -0.42187E-04 3129 0.605E-02 0.100E-01
DAV: 52 -0.846253541099E+03 -0.10181E-03 -0.89763E-05 3111 0.251E-02 0.981E-02
DAV: 53 -0.846253650860E+03 -0.10976E-03 -0.21321E-05 2508 0.260E-02 0.974E-02
DAV: 54 -0.846254093244E+03 -0.44238E-03 -0.27973E-04 4083 0.958E-02 0.105E-01
DAV: 55 -0.846254739927E+03 -0.64668E-03 -0.66387E-04 3894 0.108E-01 0.135E-01
DAV: 56 -0.846254794122E+03 -0.54196E-04 -0.37369E-04 3093 0.314E-02 0.146E-01
DAV: 57 -0.846254811889E+03 -0.17767E-04 -0.54559E-06 2022 0.492E-03 0.147E-01
DAV: 58 -0.846254779101E+03 0.32788E-04 -0.14531E-06 1923 0.503E-03 0.145E-01
DAV: 59 -0.846254899925E+03 -0.12082E-03 -0.71359E-06 2004 0.167E-02 0.149E-01
DAV: 60 -0.846254932232E+03 -0.32307E-04 -0.77217E-06 2130 0.535E-03 0.150E-01
DAV: 61 -0.846255375691E+03 -0.44346E-03 -0.89279E-05 3147 0.539E-02 0.165E-01
DAV: 62 -0.846255258873E+03 0.11682E-03 -0.28517E-05 2580 0.145E-02 0.164E-01
DAV: 63 -0.846255068352E+03 0.19052E-03 -0.25258E-05 2526 0.236E-02 0.155E-01
DAV: 64 -0.846254846669E+03 0.22168E-03 -0.83694E-05 3363 0.327E-02 0.141E-01
DAV: 65 -0.846254583608E+03 0.26306E-03 -0.11414E-04 3543 0.422E-02 0.125E-01
DAV: 66 -0.846254503294E+03 0.80313E-04 -0.52904E-05 2967 0.184E-02 0.119E-01
DAV: 67 -0.846254450864E+03 0.52430E-04 -0.88694E-06 2076 0.104E-02 0.115E-01
DAV: 68 -0.846254436717E+03 0.14147E-04 -0.66038E-06 1887 0.537E-03 0.114E-01
DAV: 69 -0.846254400538E+03 0.36178E-04 -0.15791E-06 1950 0.603E-03 0.112E-01
DAV: 70 -0.846254267050E+03 0.13349E-03 -0.22474E-05 2355 0.199E-02 0.106E-01
DAV: 71 -0.846253914499E+03 0.35255E-03 -0.21147E-04 3822 0.676E-02 0.893E-02
DAV: 72 -0.846254074521E+03 -0.16002E-03 -0.68374E-05 2976 0.317E-02 0.912E-02
DAV: 73 -0.846254077070E+03 -0.25490E-05 -0.13035E-05 2283 0.586E-03
1 F= -.84625408E+03 E0= -.84625820E+03 d E =0.123726E-01