./iterations/neb0_image05_iter53_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 0.422815821485E+04 0.42282E+04 -0.23876E+05 2901 0.117E+03
DAV: 2 -0.428354964535E+03 -0.46565E+04 -0.45610E+04 3360 0.329E+02
DAV: 3 -0.942286367358E+03 -0.51393E+03 -0.51167E+03 3120 0.117E+02
DAV: 4 -0.954595076747E+03 -0.12309E+02 -0.12262E+02 3183 0.196E+01
DAV: 5 -0.955000538312E+03 -0.40546E+00 -0.40494E+00 3201 0.321E+00 0.811E+01
DAV: 6 -0.846952034873E+03 0.10805E+03 -0.46984E+02 3057 0.347E+01 0.375E+01
DAV: 7 -0.846441259198E+03 0.51078E+00 -0.14619E+01 3543 0.612E+00 0.146E+01
DAV: 8 -0.846053004033E+03 0.38826E+00 -0.10123E+00 3174 0.246E+00 0.601E+00
DAV: 9 -0.845985700779E+03 0.67303E-01 -0.57496E-01 3480 0.194E+00 0.114E+00
DAV: 10 -0.845963552930E+03 0.22148E-01 -0.91959E-02 3345 0.739E-01 0.892E-01
DAV: 11 -0.845939598479E+03 0.23954E-01 -0.66317E-02 3120 0.604E-01 0.549E-01
DAV: 12 -0.845929028587E+03 0.10570E-01 -0.15391E-02 3534 0.414E-01 0.341E-01
DAV: 13 -0.845927686618E+03 0.13420E-02 -0.33834E-02 4362 0.520E-01 0.808E-01
DAV: 14 -0.845917804278E+03 0.98823E-02 -0.20097E-02 3579 0.322E-01 0.327E-01
DAV: 15 -0.845915445092E+03 0.23592E-02 -0.24830E-03 3102 0.227E-01 0.447E-01
DAV: 16 -0.845918347753E+03 -0.29027E-02 -0.11880E-03 3336 0.247E-01 0.403E-01
DAV: 17 -0.845918001366E+03 0.34639E-03 -0.33460E-03 3291 0.228E-01 0.187E-01
DAV: 18 -0.845922007359E+03 -0.40060E-02 -0.37038E-03 3741 0.327E-01 0.308E-01
DAV: 19 -0.845924579332E+03 -0.25720E-02 -0.71234E-03 3516 0.309E-01 0.197E-01
DAV: 20 -0.845927642389E+03 -0.30631E-02 -0.15747E-03 3156 0.233E-01 0.128E-01
DAV: 21 -0.845933732910E+03 -0.60905E-02 -0.90404E-04 4155 0.446E-01 0.126E-01
DAV: 22 -0.845936598119E+03 -0.28652E-02 -0.27153E-03 3363 0.266E-01 0.157E-01
DAV: 23 -0.845938130142E+03 -0.15320E-02 -0.22267E-03 3309 0.167E-01 0.203E-01
DAV: 24 -0.845937818694E+03 0.31145E-03 -0.73484E-04 3048 0.581E-02 0.222E-01
DAV: 25 -0.845937930703E+03 -0.11201E-03 -0.21612E-05 2256 0.185E-02 0.226E-01
DAV: 26 -0.845936764860E+03 0.11658E-02 -0.11955E-04 3237 0.163E-01 0.189E-01
DAV: 27 -0.845932349710E+03 0.44152E-02 -0.27882E-03 4695 0.853E-01 0.177E-01
DAV: 28 -0.845934053308E+03 -0.17036E-02 -0.27665E-03 3057 0.231E-01 0.183E-01
DAV: 29 -0.845934449507E+03 -0.39620E-03 -0.69186E-04 3219 0.924E-02 0.182E-01
DAV: 30 -0.845934482950E+03 -0.33443E-04 -0.21285E-04 3093 0.263E-02 0.174E-01
DAV: 31 -0.845934840462E+03 -0.35751E-03 -0.10433E-06 2184 0.797E-02 0.176E-01
DAV: 32 -0.845935661295E+03 -0.82083E-03 -0.27566E-04 3822 0.118E-01 0.255E-01
DAV: 33 -0.845937066696E+03 -0.14054E-02 -0.45396E-04 4029 0.224E-01 0.378E-01
DAV: 34 -0.845934218294E+03 0.28484E-02 -0.13245E-03 4263 0.625E-01 0.190E-01
DAV: 35 -0.845928648161E+03 0.55701E-02 -0.21737E-03 4299 0.755E-01 0.332E-01
DAV: 36 -0.845927476003E+03 0.11722E-02 -0.71197E-03 3120 0.164E-01 0.348E-01
DAV: 37 -0.845926962210E+03 0.51379E-03 -0.64413E-04 3111 0.515E-02 0.338E-01
DAV: 38 -0.845928572328E+03 -0.16101E-02 0.13247E-04 2256 0.927E-02 0.271E-01
DAV: 39 -0.845930805153E+03 -0.22328E-02 0.29416E-04 3930 0.159E-01 0.182E-01
DAV: 40 -0.845934178635E+03 -0.33735E-02 0.19296E-03 4470 0.658E-01 0.808E-02
DAV: 41 -0.845935657188E+03 -0.14786E-02 -0.33922E-03 3588 0.313E-01 0.967E-02
DAV: 42 -0.845936777809E+03 -0.11206E-02 -0.14379E-03 3624 0.255E-01 0.105E-01
DAV: 43 -0.845937383445E+03 -0.60564E-03 -0.19754E-03 3120 0.121E-01 0.102E-01
DAV: 44 -0.845937385464E+03 -0.20187E-05 -0.23191E-04 3075 0.261E-02 0.981E-02
DAV: 45 -0.845937399598E+03 -0.14134E-04 -0.24978E-06 1977 0.420E-03 0.975E-02
DAV: 46 -0.845939897848E+03 -0.24983E-02 -0.37696E-04 4146 0.389E-01 0.120E-01
DAV: 47 -0.845945763990E+03 -0.58661E-02 -0.27487E-03 4308 0.627E-01 0.174E-01
DAV: 48 -0.845946385745E+03 -0.62175E-03 -0.46264E-03 3066 0.923E-02 0.193E-01
DAV: 49 -0.845946051179E+03 0.33457E-03 -0.67024E-05 2886 0.304E-02 0.192E-01
DAV: 50 -0.845945810454E+03 0.24073E-03 -0.11099E-05 2004 0.224E-02 0.190E-01
DAV: 51 -0.845943430832E+03 0.23796E-02 -0.16803E-04 3642 0.206E-01 0.170E-01
DAV: 52 -0.845943359136E+03 0.71696E-04 -0.33811E-04 3066 0.259E-02 0.163E-01
DAV: 53 -0.845943356531E+03 0.26041E-05 -0.95441E-06 2031 0.585E-03
1 F= -.84594336E+03 E0= -.84595981E+03 d E =0.493727E-01