iterations/neb0_image09_iter1_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 0.423558234534E+04 0.42356E+04 -0.23862E+05 2892 0.117E+03
DAV: 2 -0.427187044324E+03 -0.46628E+04 -0.45630E+04 3369 0.329E+02
DAV: 3 -0.942142525314E+03 -0.51496E+03 -0.51273E+03 3120 0.118E+02
DAV: 4 -0.954449024884E+03 -0.12306E+02 -0.12262E+02 3183 0.196E+01
DAV: 5 -0.954854579459E+03 -0.40555E+00 -0.40504E+00 3210 0.321E+00 0.813E+01
DAV: 6 -0.846600063231E+03 0.10825E+03 -0.47138E+02 3057 0.347E+01 0.377E+01
DAV: 7 -0.846104887369E+03 0.49518E+00 -0.14481E+01 3552 0.607E+00 0.146E+01
DAV: 8 -0.845738370137E+03 0.36652E+00 -0.95509E-01 3156 0.233E+00 0.599E+00
DAV: 9 -0.845660481408E+03 0.77889E-01 -0.43004E-01 3183 0.152E+00 0.879E-01
DAV: 10 -0.845654209203E+03 0.62722E-02 -0.67109E-02 3138 0.587E-01 0.590E-01
DAV: 11 -0.845645451956E+03 0.87572E-02 -0.80560E-03 3129 0.259E-01 0.387E-01
DAV: 12 -0.845635000176E+03 0.10452E-01 -0.11007E-02 4002 0.343E-01 0.309E-01
DAV: 13 -0.845630880821E+03 0.41194E-02 -0.56056E-03 3093 0.236E-01 0.305E-01
DAV: 14 -0.845630482161E+03 0.39866E-03 -0.59598E-03 3336 0.212E-01 0.318E-01
DAV: 15 -0.845629156923E+03 0.13252E-02 -0.19141E-03 3453 0.227E-01 0.256E-01
DAV: 16 -0.845629033955E+03 0.12297E-03 -0.21282E-03 3147 0.103E-01 0.241E-01
DAV: 17 -0.845629248997E+03 -0.21504E-03 -0.19381E-04 3075 0.412E-02 0.255E-01
DAV: 18 -0.845630091893E+03 -0.84290E-03 -0.62259E-04 4173 0.115E-01 0.244E-01
DAV: 19 -0.845633238702E+03 -0.31468E-02 -0.20867E-03 4137 0.218E-01 0.231E-01
DAV: 20 -0.845638113775E+03 -0.48751E-02 -0.36487E-03 3921 0.274E-01 0.139E-01
DAV: 21 -0.845640986745E+03 -0.28730E-02 -0.32700E-03 3804 0.237E-01 0.189E-01
DAV: 22 -0.845640134602E+03 0.85214E-03 -0.24684E-03 3309 0.202E-01 0.175E-01
DAV: 23 -0.845639018627E+03 0.11160E-02 -0.36135E-03 4533 0.283E-01 0.153E-01
DAV: 24 -0.845635383635E+03 0.36350E-02 -0.55026E-03 4497 0.431E-01 0.249E-01
DAV: 25 -0.845634511543E+03 0.87209E-03 -0.67529E-03 3120 0.182E-01 0.141E-01
DAV: 26 -0.845635386196E+03 -0.87465E-03 -0.82086E-04 3075 0.788E-02 0.182E-01
DAV: 27 -0.845635440566E+03 -0.54370E-04 -0.20168E-04 3120 0.274E-02 0.194E-01
DAV: 28 -0.845636248156E+03 -0.80759E-03 -0.26987E-04 4038 0.600E-02 0.223E-01
DAV: 29 -0.845637598119E+03 -0.13500E-02 -0.98336E-04 3129 0.101E-01 0.277E-01
DAV: 30 -0.845637544219E+03 0.53899E-04 -0.31867E-04 3129 0.399E-02 0.299E-01
DAV: 31 -0.845637637443E+03 -0.93224E-04 -0.22678E-07 2274 0.452E-02 0.316E-01
DAV: 32 -0.845638507712E+03 -0.87027E-03 -0.37346E-04 3867 0.123E-01 0.369E-01
DAV: 33 -0.845639537176E+03 -0.10295E-02 -0.15402E-04 3354 0.987E-02 0.323E-01
DAV: 34 -0.845641857490E+03 -0.23203E-02 -0.52917E-04 4434 0.179E-01 0.290E-01
DAV: 35 -0.845643605408E+03 -0.17479E-02 -0.61287E-04 4344 0.444E-01 0.197E-01
DAV: 36 -0.845644038883E+03 -0.43348E-03 -0.23915E-03 3111 0.712E-02 0.221E-01
DAV: 37 -0.845644053386E+03 -0.14503E-04 -0.49006E-05 2967 0.127E-02 0.226E-01
DAV: 38 -0.845644138510E+03 -0.85124E-04 -0.28197E-06 2031 0.239E-02 0.222E-01
DAV: 39 -0.845643383975E+03 0.75453E-03 -0.11553E-04 3354 0.122E-01 0.229E-01
DAV: 40 -0.845642242373E+03 0.11416E-02 -0.10817E-03 4173 0.132E-01 0.240E-01
DAV: 41 -0.845642258211E+03 -0.15838E-04 -0.49060E-04 3066 0.358E-02 0.217E-01
DAV: 42 -0.845642450569E+03 -0.19236E-03 -0.64893E-06 2121 0.251E-02 0.211E-01
DAV: 43 -0.845643296231E+03 -0.84566E-03 -0.50275E-04 4290 0.115E-01 0.192E-01
DAV: 44 -0.845643909731E+03 -0.61350E-03 -0.44607E-04 3948 0.103E-01 0.180E-01
DAV: 45 -0.845644897415E+03 -0.98768E-03 -0.36917E-04 4299 0.178E-01 0.175E-01
DAV: 46 -0.845646147512E+03 -0.12501E-02 -0.11444E-03 4002 0.189E-01 0.191E-01
DAV: 47 -0.845648423731E+03 -0.22762E-02 -0.16486E-03 4191 0.250E-01 0.249E-01
DAV: 48 -0.845648610408E+03 -0.18668E-03 -0.20498E-03 3075 0.745E-02 0.296E-01
DAV: 49 -0.845648939209E+03 -0.32880E-03 -0.20656E-05 2319 0.270E-02 0.301E-01
DAV: 50 -0.845648909614E+03 0.29595E-04 -0.27815E-05 2670 0.100E-02 0.307E-01
DAV: 51 -0.845648889185E+03 0.20429E-04 -0.57789E-06 1959 0.747E-03 0.303E-01
DAV: 52 -0.845648792372E+03 0.96813E-04 -0.50713E-06 1950 0.844E-03 0.299E-01
DAV: 53 -0.845647983429E+03 0.80894E-03 -0.10794E-04 3444 0.764E-02 0.295E-01
DAV: 54 -0.845648478524E+03 -0.49509E-03 -0.12846E-04 3219 0.367E-02 0.322E-01
DAV: 55 -0.845649022183E+03 -0.54366E-03 -0.85154E-05 3174 0.442E-02 0.341E-01
DAV: 56 -0.845649933317E+03 -0.91113E-03 -0.11022E-04 3498 0.920E-02 0.339E-01
DAV: 57 -0.845649871595E+03 0.61722E-04 -0.16473E-04 3039 0.455E-02 0.360E-01
DAV: 58 -0.845649257693E+03 0.61390E-03 -0.21726E-04 3597 0.871E-02 0.385E-01
DAV: 59 -0.845649067193E+03 0.19050E-03 -0.13595E-04 3129 0.317E-02 0.386E-01
DAV: 60 -0.845649096633E+03 -0.29439E-04 -0.27982E-05 2688 0.997E-03 0.380E-01
DAV: 61 -0.845648439083E+03 0.65755E-03 -0.61512E-05 3093 0.498E-02 0.363E-01
DAV: 62 -0.845649044887E+03 -0.60580E-03 -0.50999E-05 3057 0.554E-02 0.368E-01
DAV: 63 -0.845647753179E+03 0.12917E-02 -0.32453E-04 4398 0.107E-01 0.333E-01
DAV: 64 -0.845647033832E+03 0.71935E-03 -0.68794E-04 3417 0.778E-02 0.292E-01
DAV: 65 -0.845646953719E+03 0.80112E-04 -0.15540E-04 3093 0.380E-02 0.283E-01
DAV: 66 -0.845646687115E+03 0.26660E-03 -0.22790E-04 3039 0.390E-02 0.259E-01
DAV: 67 -0.845646283203E+03 0.40391E-03 -0.72731E-05 3156 0.673E-02 0.254E-01
DAV: 68 -0.845645857946E+03 0.42526E-03 -0.23662E-04 3822 0.596E-02 0.241E-01
DAV: 69 -0.845645858985E+03 -0.10388E-05 -0.10567E-04 3120 0.196E-02 0.231E-01
DAV: 70 -0.845645710038E+03 0.14895E-03 -0.28435E-06 2148 0.218E-02 0.228E-01
DAV: 71 -0.845642237027E+03 0.34730E-02 -0.32920E-03 4812 0.462E-01 0.268E-01
DAV: 72 -0.845641095550E+03 0.11415E-02 -0.35969E-03 3138 0.164E-01 0.301E-01
DAV: 73 -0.845639123071E+03 0.19725E-02 -0.11096E-03 4011 0.167E-01 0.305E-01
DAV: 74 -0.845638735418E+03 0.38765E-03 -0.11967E-03 3120 0.696E-02 0.259E-01
DAV: 75 -0.845638817029E+03 -0.81610E-04 -0.29541E-05 2445 0.119E-02 0.260E-01
DAV: 76 -0.845638828678E+03 -0.11650E-04 -0.64255E-05 3372 0.838E-02 0.292E-01
DAV: 77 -0.845637104970E+03 0.17237E-02 -0.22013E-03 4659 0.182E-01 0.157E-01
DAV: 78 -0.845637253191E+03 -0.14822E-03 -0.50950E-04 3039 0.340E-02 0.142E-01
DAV: 79 -0.845637657610E+03 -0.40442E-03 -0.16374E-04 2895 0.601E-02 0.164E-01
DAV: 80 -0.845637819182E+03 -0.16157E-03 -0.11195E-04 3651 0.691E-02 0.126E-01
DAV: 81 -0.845637288544E+03 0.53064E-03 -0.11580E-03 3318 0.214E-01 0.273E-01
DAV: 82 -0.845638418920E+03 -0.11304E-02 -0.25833E-02 4569 0.337E-01 0.595E-01
DAV: 83 -0.845638932719E+03 -0.51380E-03 -0.20839E-03 3102 0.994E-02 0.758E-01
DAV: 84 -0.845637869699E+03 0.10630E-02 -0.28702E-04 3012 0.330E-02 0.778E-01
DAV: 85 -0.845636902693E+03 0.96701E-03 -0.15282E-06 2040 0.177E-02 0.733E-01
DAV: 86 -0.845645306113E+03 -0.84034E-02 -0.13151E-03 4749 0.171E-01 0.112E+00
DAV: 87 -0.845637408247E+03 0.78979E-02 -0.33244E-04 3669 0.129E-01 0.847E-01
DAV: 88 -0.845636038111E+03 0.13701E-02 0.24825E-04 4371 0.200E-01 0.543E-01
DAV: 89 -0.845635967885E+03 0.70226E-04 -0.10863E-03 4209 0.190E-01 0.203E-01
DAV: 90 -0.845637505558E+03 -0.15377E-02 -0.94412E-04 3102 0.108E-01 0.144E-01
DAV: 91 -0.845637601757E+03 -0.96199E-04 -0.73270E-04 3030 0.676E-02 0.986E-02
DAV: 92 -0.845638443628E+03 -0.84187E-03 -0.87562E-04 4389 0.118E-01 0.157E-01
DAV: 93 -0.845638496105E+03 -0.52477E-04 -0.29440E-04 3093 0.313E-02 0.169E-01
DAV: 94 -0.845638095224E+03 0.40088E-03 -0.82471E-05 2544 0.426E-02 0.141E-01
DAV: 95 -0.845638024275E+03 0.70949E-04 -0.83651E-05 2877 0.201E-02 0.128E-01
DAV: 96 -0.845638206840E+03 -0.18256E-03 -0.12850E-04 3210 0.447E-02 0.156E-01
DAV: 97 -0.845638117549E+03 0.89291E-04 -0.49192E-05 2877 0.180E-02 0.156E-01
DAV: 98 -0.845638585549E+03 -0.46800E-03 -0.45597E-05 2328 0.606E-02 0.171E-01
DAV: 99 -0.845638163074E+03 0.42248E-03 -0.21427E-04 3129 0.548E-02 0.131E-01
DAV: 100 -0.845638600053E+03 -0.43698E-03 -0.33069E-05 2814 0.784E-02 0.141E-01
DAV: 101 -0.845643619435E+03 -0.50194E-02 -0.10194E-02 5019 0.641E-01 0.994E-02
DAV: 102 -0.845644963728E+03 -0.13443E-02 -0.74759E-03 3120 0.139E-01 0.152E-01
DAV: 103 -0.845645219442E+03 -0.25571E-03 -0.33951E-04 3345 0.468E-02 0.163E-01
DAV: 104 -0.845645247997E+03 -0.28555E-04 -0.39710E-05 3003 0.117E-02 0.168E-01
DAV: 105 -0.845644811078E+03 0.43692E-03 -0.69405E-05 3165 0.716E-02 0.168E-01
DAV: 106 -0.845644497952E+03 0.31313E-03 -0.17646E-04 3534 0.587E-02 0.166E-01
DAV: 107 -0.845644499969E+03 -0.20170E-05 -0.98050E-05 3102 0.163E-02
1 F= -.84564450E+03 E0= -.84565501E+03 d E =0.315375E-01