iterations/neb0_image08_iter18_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 0.423304598560E+04 0.42330E+04 -0.23857E+05 2892 0.117E+03
DAV: 2 -0.426710109808E+03 -0.46598E+04 -0.45606E+04 3357 0.329E+02
DAV: 3 -0.942441333205E+03 -0.51573E+03 -0.51348E+03 3120 0.118E+02
DAV: 4 -0.954803060162E+03 -0.12362E+02 -0.12316E+02 3201 0.196E+01
DAV: 5 -0.955204582851E+03 -0.40152E+00 -0.40099E+00 3192 0.320E+00 0.811E+01
DAV: 6 -0.847200893822E+03 0.10800E+03 -0.47070E+02 3057 0.347E+01 0.375E+01
DAV: 7 -0.846706115032E+03 0.49478E+00 -0.14501E+01 3534 0.606E+00 0.146E+01
DAV: 8 -0.846331644234E+03 0.37447E+00 -0.95134E-01 3147 0.234E+00 0.598E+00
DAV: 9 -0.846244614279E+03 0.87030E-01 -0.43316E-01 3165 0.151E+00 0.879E-01
DAV: 10 -0.846236126331E+03 0.84879E-02 -0.67728E-02 3129 0.597E-01 0.563E-01
DAV: 11 -0.846226958240E+03 0.91681E-02 -0.76925E-03 3129 0.264E-01 0.303E-01
DAV: 12 -0.846216701579E+03 0.10257E-01 -0.84805E-03 3462 0.372E-01 0.314E-01
DAV: 13 -0.846215543608E+03 0.11580E-02 -0.55968E-03 3120 0.147E-01 0.347E-01
DAV: 14 -0.846215445414E+03 0.98194E-04 -0.18008E-04 3372 0.240E-02 0.342E-01
DAV: 15 -0.846216959616E+03 -0.15142E-02 -0.14612E-03 4245 0.151E-01 0.286E-01
DAV: 16 -0.846219521155E+03 -0.25615E-02 -0.56142E-03 3813 0.280E-01 0.343E-01
DAV: 17 -0.846223287987E+03 -0.37668E-02 -0.45292E-03 3777 0.234E-01 0.365E-01
DAV: 18 -0.846227556871E+03 -0.42689E-02 -0.30761E-03 3984 0.232E-01 0.417E-01
DAV: 19 -0.846229324755E+03 -0.17679E-02 -0.25954E-03 3120 0.118E-01 0.450E-01
DAV: 20 -0.846228719328E+03 0.60543E-03 -0.38428E-04 3111 0.611E-02 0.422E-01
DAV: 21 -0.846226230585E+03 0.24887E-02 -0.12691E-02 3975 0.495E-01 0.310E-01
DAV: 22 -0.846217419664E+03 0.88109E-02 -0.14579E-02 3687 0.452E-01 0.408E-01
DAV: 23 -0.846217435061E+03 -0.15397E-04 -0.72555E-03 3138 0.154E-01 0.236E-01
DAV: 24 -0.846219050491E+03 -0.16154E-02 -0.40039E-04 3444 0.106E-01 0.419E-01
DAV: 25 -0.846218166073E+03 0.88442E-03 -0.44741E-04 3075 0.723E-02 0.346E-01
DAV: 26 -0.846217948520E+03 0.21755E-03 -0.51023E-04 3975 0.115E-01 0.281E-01
DAV: 27 -0.846217834805E+03 0.11372E-03 -0.31251E-04 2949 0.392E-02 0.250E-01
DAV: 28 -0.846218028674E+03 -0.19387E-03 -0.18769E-04 3219 0.446E-02 0.259E-01
DAV: 29 -0.846218223233E+03 -0.19456E-03 -0.72005E-05 3093 0.309E-02 0.255E-01
DAV: 30 -0.846218386248E+03 -0.16301E-03 -0.26573E-05 2265 0.264E-02 0.269E-01
DAV: 31 -0.846218677421E+03 -0.29117E-03 -0.65536E-05 3525 0.684E-02 0.237E-01
DAV: 32 -0.846219142327E+03 -0.46491E-03 -0.15206E-04 3912 0.821E-02 0.228E-01
DAV: 33 -0.846220002412E+03 -0.86009E-03 -0.38835E-04 4344 0.194E-01 0.206E-01
DAV: 34 -0.846222089122E+03 -0.20867E-02 -0.16369E-03 4560 0.297E-01 0.281E-01
DAV: 35 -0.846222398582E+03 -0.30946E-03 -0.22475E-03 3057 0.814E-02 0.297E-01
DAV: 36 -0.846222190423E+03 0.20816E-03 -0.42427E-05 3084 0.219E-02 0.279E-01
DAV: 37 -0.846221865607E+03 0.32482E-03 -0.31168E-05 2616 0.396E-02 0.239E-01
DAV: 38 -0.846221816412E+03 0.49196E-04 -0.15088E-04 3255 0.418E-02 0.242E-01
DAV: 39 -0.846221057825E+03 0.75859E-03 -0.13608E-03 3732 0.157E-01 0.259E-01
DAV: 40 -0.846220777322E+03 0.28050E-03 -0.94327E-04 3129 0.817E-02 0.281E-01
DAV: 41 -0.846220937624E+03 -0.16030E-03 -0.21909E-04 3084 0.329E-02 0.283E-01
DAV: 42 -0.846220845537E+03 0.92087E-04 -0.95413E-05 3408 0.507E-02 0.320E-01
DAV: 43 -0.846219023279E+03 0.18223E-02 -0.30913E-03 4803 0.298E-01 0.353E-01
DAV: 44 -0.846218075229E+03 0.94805E-03 -0.32891E-03 3273 0.216E-01 0.313E-01
DAV: 45 -0.846217960163E+03 0.11507E-03 -0.14453E-03 3210 0.103E-01 0.292E-01
DAV: 46 -0.846217988594E+03 -0.28431E-04 -0.25693E-04 2940 0.310E-02 0.283E-01
DAV: 47 -0.846217769232E+03 0.21936E-03 0.35668E-06 2022 0.277E-02 0.290E-01
DAV: 48 -0.846217804771E+03 -0.35540E-04 -0.72476E-06 1923 0.125E-02 0.283E-01
DAV: 49 -0.846217787421E+03 0.17350E-04 -0.12284E-04 2733 0.276E-02 0.258E-01
DAV: 50 -0.846217911052E+03 -0.12363E-03 -0.23262E-04 3534 0.573E-02 0.279E-01
DAV: 51 -0.846218681622E+03 -0.77057E-03 -0.23455E-03 3894 0.976E-02 0.398E-01
DAV: 52 -0.846218659438E+03 0.22184E-04 -0.22974E-03 4092 0.294E-01 0.167E-01
DAV: 53 -0.846219655711E+03 -0.99627E-03 -0.70142E-04 3606 0.142E-01 0.135E-01
DAV: 54 -0.846220013749E+03 -0.35804E-03 -0.51693E-04 3210 0.529E-02 0.167E-01
DAV: 55 -0.846220113436E+03 -0.99687E-04 -0.43669E-05 2958 0.475E-02 0.151E-01
DAV: 56 -0.846220937952E+03 -0.82452E-03 -0.62629E-05 4020 0.193E-01 0.136E-01
DAV: 57 -0.846222664464E+03 -0.17265E-02 -0.40717E-04 4101 0.270E-01 0.219E-01
DAV: 58 -0.846221825480E+03 0.83898E-03 -0.53851E-04 3255 0.112E-01 0.186E-01
DAV: 59 -0.846221914706E+03 -0.89225E-04 -0.15423E-04 3165 0.273E-02 0.173E-01
DAV: 60 -0.846221902042E+03 0.12664E-04 -0.15928E-05 2004 0.883E-03 0.171E-01
DAV: 61 -0.846222025158E+03 -0.12312E-03 -0.61957E-05 2706 0.562E-02 0.122E-01
DAV: 62 -0.846222195330E+03 -0.17017E-03 -0.62664E-05 2787 0.230E-02 0.125E-01
DAV: 63 -0.846222291011E+03 -0.95680E-04 -0.90910E-06 2040 0.178E-02 0.126E-01
DAV: 64 -0.846222040923E+03 0.25009E-03 -0.10423E-05 2049 0.422E-02 0.123E-01
DAV: 65 -0.846221861621E+03 0.17930E-03 -0.20183E-05 2400 0.323E-02 0.119E-01
DAV: 66 -0.846221960751E+03 -0.99130E-04 -0.18284E-05 2130 0.174E-02 0.114E-01
DAV: 67 -0.846221234451E+03 0.72630E-03 -0.23517E-05 2994 0.139E-01 0.108E-01
DAV: 68 -0.846220620681E+03 0.61377E-03 -0.28306E-04 4191 0.136E-01 0.988E-02
DAV: 69 -0.846220454006E+03 0.16667E-03 -0.36777E-04 3129 0.597E-02 0.924E-02
DAV: 70 -0.846220151756E+03 0.30225E-03 0.12930E-06 2598 0.839E-02 0.973E-02
DAV: 71 -0.846222835023E+03 -0.26833E-02 0.44387E-04 4542 0.532E-01 0.140E-01
DAV: 72 -0.846222562098E+03 0.27293E-03 -0.92292E-04 3075 0.717E-02 0.144E-01
DAV: 73 -0.846222083956E+03 0.47814E-03 -0.70040E-05 3102 0.848E-02 0.135E-01
DAV: 74 -0.846220695571E+03 0.13884E-02 -0.67851E-04 4614 0.262E-01 0.110E-01
DAV: 75 -0.846220397715E+03 0.29786E-03 -0.14008E-03 3174 0.119E-01 0.110E-01
DAV: 76 -0.846222455638E+03 -0.20579E-02 -0.21378E-04 4191 0.452E-01 0.125E-01
DAV: 77 -0.846222836235E+03 -0.38060E-03 -0.16204E-03 3120 0.625E-02 0.150E-01
DAV: 78 -0.846222817006E+03 0.19229E-04 -0.65281E-05 3129 0.155E-02 0.155E-01
DAV: 79 -0.846222716128E+03 0.10088E-03 -0.45494E-07 1959 0.140E-02 0.151E-01
DAV: 80 -0.846222629205E+03 0.86922E-04 -0.69898E-06 2022 0.129E-02 0.145E-01
DAV: 81 -0.846221119866E+03 0.15093E-02 -0.11660E-04 4065 0.260E-01 0.128E-01
DAV: 82 -0.846219951417E+03 0.11684E-02 -0.39482E-04 4038 0.261E-01 0.139E-01
DAV: 83 -0.846218088029E+03 0.18634E-02 -0.13559E-04 4173 0.375E-01 0.173E-01
DAV: 84 -0.846218089280E+03 -0.12507E-05 -0.22395E-03 3093 0.774E-02 0.149E-01
DAV: 85 -0.846218290566E+03 -0.20129E-03 -0.61296E-05 3147 0.392E-02 0.131E-01
DAV: 86 -0.846217851498E+03 0.43907E-03 0.52560E-05 2103 0.717E-02 0.154E-01
DAV: 87 -0.846217827863E+03 0.23635E-04 -0.31682E-05 2328 0.979E-03 0.149E-01
DAV: 88 -0.846217814970E+03 0.12893E-04 -0.36549E-06 1986 0.371E-03 0.149E-01
DAV: 89 -0.846217541095E+03 0.27388E-03 0.21107E-05 2067 0.397E-02 0.167E-01
DAV: 90 -0.846217895870E+03 -0.35478E-03 -0.70421E-05 3165 0.615E-02 0.130E-01
DAV: 91 -0.846218751427E+03 -0.85556E-03 -0.60450E-05 4281 0.150E-01 0.957E-02
DAV: 92 -0.846218856583E+03 -0.10516E-03 -0.25437E-04 3102 0.257E-02 0.102E-01
DAV: 93 -0.846218844315E+03 0.12267E-04 -0.98469E-06 1986 0.805E-03 0.101E-01
DAV: 94 -0.846218965475E+03 -0.12116E-03 -0.56289E-06 2166 0.302E-02 0.968E-02
DAV: 95 -0.846219190051E+03 -0.22458E-03 -0.34368E-05 3102 0.535E-02 0.950E-02
DAV: 96 -0.846219164365E+03 0.25686E-04 -0.17902E-04 3039 0.301E-02 0.117E-01
DAV: 97 -0.846219361294E+03 -0.19693E-03 -0.95860E-06 2760 0.566E-02 0.103E-01
DAV: 98 -0.846219553971E+03 -0.19268E-03 -0.90956E-05 3273 0.487E-02 0.995E-02
DAV: 99 -0.846219655789E+03 -0.10182E-03 -0.53318E-05 3003 0.257E-02 0.104E-01
DAV: 100 -0.846219665854E+03 -0.10065E-04 -0.18308E-05 2103 0.857E-03 0.107E-01
DAV: 101 -0.846219762106E+03 -0.96252E-04 -0.54650E-06 2067 0.227E-02 0.108E-01
DAV: 102 -0.846219844331E+03 -0.82224E-04 -0.12364E-05 2157 0.206E-02 0.109E-01
DAV: 103 -0.846219988183E+03 -0.14385E-03 -0.39495E-06 2058 0.358E-02 0.112E-01
DAV: 104 -0.846219995373E+03 -0.71905E-05 -0.35954E-05 2679 0.958E-03
1 F= -.84622000E+03 E0= -.84623635E+03 d E =0.490729E-01