./iterations/neb0_image05_iter51_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 0.422781764096E+04 0.42278E+04 -0.23876E+05 2901 0.117E+03
DAV: 2 -0.428303845252E+03 -0.46561E+04 -0.45607E+04 3360 0.329E+02
DAV: 3 -0.942230134193E+03 -0.51393E+03 -0.51166E+03 3120 0.117E+02
DAV: 4 -0.954541263674E+03 -0.12311E+02 -0.12264E+02 3183 0.196E+01
DAV: 5 -0.954946909228E+03 -0.40565E+00 -0.40512E+00 3201 0.321E+00 0.811E+01
DAV: 6 -0.846930586186E+03 0.10802E+03 -0.46981E+02 3057 0.347E+01 0.375E+01
DAV: 7 -0.846427974176E+03 0.50261E+00 -0.14603E+01 3543 0.612E+00 0.146E+01
DAV: 8 -0.846038165771E+03 0.38981E+00 -0.99589E-01 3165 0.242E+00 0.597E+00
DAV: 9 -0.845951355764E+03 0.86810E-01 -0.44050E-01 3183 0.169E+00 0.126E+00
DAV: 10 -0.845942460543E+03 0.88952E-02 -0.95387E-02 3579 0.859E-01 0.109E+00
DAV: 11 -0.845926462500E+03 0.15998E-01 -0.20071E-02 3381 0.503E-01 0.940E-01
DAV: 12 -0.845916898111E+03 0.95644E-02 -0.11247E-02 3534 0.304E-01 0.505E-01
DAV: 13 -0.845902556231E+03 0.14342E-01 -0.51589E-03 3642 0.449E-01 0.522E-01
DAV: 14 -0.845906829127E+03 -0.42729E-02 -0.46137E-03 3084 0.186E-01 0.488E-01
DAV: 15 -0.845908960699E+03 -0.21316E-02 -0.18770E-03 3714 0.180E-01 0.442E-01
DAV: 16 -0.845913565024E+03 -0.46043E-02 -0.17231E-03 4560 0.744E-01 0.390E-01
DAV: 17 -0.845928646840E+03 -0.15082E-01 -0.21767E-02 4002 0.986E-01 0.641E-01
DAV: 18 -0.845932739382E+03 -0.40925E-02 -0.27713E-02 3138 0.420E-01 0.769E-01
DAV: 19 -0.845933845971E+03 -0.11066E-02 -0.36607E-03 3138 0.190E-01 0.825E-01
DAV: 20 -0.845939740267E+03 -0.58943E-02 -0.17067E-03 4146 0.175E-01 0.892E-01
DAV: 21 -0.845923164301E+03 0.16576E-01 -0.11359E-02 4578 0.427E-01 0.671E-01
DAV: 22 -0.845917749794E+03 0.54145E-02 -0.14556E-02 3336 0.298E-01 0.460E-01
DAV: 23 -0.845920538576E+03 -0.27888E-02 -0.42611E-03 4182 0.667E-01 0.387E-01
DAV: 24 -0.845931511304E+03 -0.10973E-01 -0.13977E-02 4281 0.941E-01 0.443E-01
DAV: 25 -0.845914040133E+03 0.17471E-01 -0.21802E-02 4380 0.209E+00 0.364E-01
DAV: 26 -0.845917078767E+03 -0.30386E-02 0.27823E-02 4551 0.190E+00 0.188E+00
DAV: 27 -0.845898480438E+03 0.18598E-01 -0.63892E-03 3075 0.689E-01 0.638E-01
DAV: 28 -0.845915595559E+03 -0.17115E-01 -0.24072E-01 4596 0.103E+00 0.213E-01
DAV: 29 -0.845924643900E+03 -0.90483E-02 -0.22803E-02 4029 0.990E-01 0.276E-01
DAV: 30 -0.845930108613E+03 -0.54647E-02 -0.21311E-02 3111 0.492E-01 0.343E-01
DAV: 31 -0.845932416527E+03 -0.23079E-02 -0.63911E-03 3138 0.227E-01 0.364E-01
DAV: 32 -0.845931323288E+03 0.10932E-02 -0.58369E-04 3156 0.210E-01 0.353E-01
DAV: 33 -0.845928040075E+03 0.32832E-02 -0.37861E-03 4533 0.797E-01 0.266E-01
DAV: 34 -0.845928857406E+03 -0.81733E-03 -0.88751E-03 3102 0.155E-01 0.220E-01
DAV: 35 -0.845928934821E+03 -0.77416E-04 -0.22462E-04 3354 0.141E-01 0.207E-01
DAV: 36 -0.845928772901E+03 0.16192E-03 -0.44049E-04 3561 0.112E-01 0.187E-01
DAV: 37 -0.845929362742E+03 -0.58984E-03 -0.44799E-05 3543 0.138E-01 0.189E-01
DAV: 38 -0.845929030335E+03 0.33241E-03 -0.61719E-04 4002 0.162E-01 0.161E-01
DAV: 39 -0.845928935442E+03 0.94893E-04 -0.98721E-04 3147 0.664E-02 0.142E-01
DAV: 40 -0.845928958528E+03 -0.23087E-04 -0.63712E-05 3012 0.139E-02 0.140E-01
DAV: 41 -0.845929015282E+03 -0.56754E-04 -0.27025E-06 2004 0.198E-02 0.143E-01
DAV: 42 -0.845928884770E+03 0.13051E-03 -0.26300E-05 2580 0.569E-02 0.134E-01
DAV: 43 -0.845928888756E+03 -0.39862E-05 -0.12485E-04 3327 0.468E-02 0.128E-01
DAV: 44 -0.845929663612E+03 -0.77486E-03 -0.22220E-04 4101 0.222E-01 0.147E-01
DAV: 45 -0.845930517178E+03 -0.85357E-03 -0.91522E-04 3642 0.167E-01 0.178E-01
DAV: 46 -0.845930422637E+03 0.94541E-04 -0.67771E-04 3084 0.471E-02 0.179E-01
DAV: 47 -0.845930509083E+03 -0.86446E-04 -0.15242E-05 2157 0.143E-02 0.181E-01
DAV: 48 -0.845930542782E+03 -0.33699E-04 -0.70228E-06 1932 0.638E-03 0.182E-01
DAV: 49 -0.845930533990E+03 0.87921E-05 -0.15845E-06 1716 0.269E-03
1 F= -.84593053E+03 E0= -.84594728E+03 d E =0.502310E-01