iterations/neb0_image06_iter74_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 0.423918510103E+04 0.42392E+04 -0.23863E+05 2892 0.117E+03
DAV: 2 -0.428489046033E+03 -0.46677E+04 -0.45707E+04 3375 0.329E+02
DAV: 3 -0.942425596395E+03 -0.51394E+03 -0.51170E+03 3120 0.117E+02
DAV: 4 -0.954675349247E+03 -0.12250E+02 -0.12204E+02 3192 0.196E+01
DAV: 5 -0.955076408137E+03 -0.40106E+00 -0.40053E+00 3174 0.320E+00 0.811E+01
DAV: 6 -0.847118013550E+03 0.10796E+03 -0.46985E+02 3057 0.347E+01 0.375E+01
DAV: 7 -0.846652768179E+03 0.46525E+00 -0.14461E+01 3543 0.607E+00 0.146E+01
DAV: 8 -0.846317506240E+03 0.33526E+00 -0.10958E+00 3156 0.246E+00 0.602E+00
DAV: 9 -0.846332868772E+03 -0.15363E-01 -0.54824E-01 3534 0.269E+00 0.169E+00
DAV: 10 -0.846269769691E+03 0.63099E-01 -0.23038E-01 3372 0.124E+00 0.144E+00
DAV: 11 -0.846238170391E+03 0.31599E-01 -0.57855E-02 3336 0.738E-01 0.136E+00
DAV: 12 -0.846226984652E+03 0.11186E-01 -0.14087E-01 3561 0.642E-01 0.116E+00
DAV: 13 -0.846241615274E+03 -0.14631E-01 -0.64171E-02 3921 0.820E-01 0.102E+00
DAV: 14 -0.846231355233E+03 0.10260E-01 -0.16165E-02 3138 0.286E-01 0.106E+00
DAV: 15 -0.846209365702E+03 0.21990E-01 -0.38657E-02 4119 0.463E-01 0.206E-01
DAV: 16 -0.846214753326E+03 -0.53876E-02 -0.21815E-02 3084 0.268E-01 0.745E-01
DAV: 17 -0.846212579046E+03 0.21743E-02 -0.45071E-03 3237 0.159E-01 0.515E-01
DAV: 18 -0.846212946548E+03 -0.36750E-03 -0.18425E-03 3039 0.159E-01 0.242E-01
DAV: 19 -0.846216911425E+03 -0.39649E-02 -0.32503E-03 3066 0.167E-01 0.992E-02
DAV: 20 -0.846219159305E+03 -0.22479E-02 -0.12952E-03 3111 0.851E-02 0.828E-02
DAV: 21 -0.846220615517E+03 -0.14562E-02 -0.49218E-04 3102 0.525E-02 0.134E-01
DAV: 22 -0.846222565678E+03 -0.19502E-02 -0.13701E-03 3966 0.750E-02 0.211E-01
DAV: 23 -0.846223130060E+03 -0.56438E-03 -0.34107E-04 3498 0.608E-02 0.645E-02
DAV: 24 -0.846224372846E+03 -0.12428E-02 -0.11804E-04 3066 0.277E-02 0.447E-02
DAV: 25 -0.846224805358E+03 -0.43251E-03 -0.56300E-05 2715 0.208E-02 0.452E-02
DAV: 26 -0.846225057377E+03 -0.25202E-03 -0.37240E-05 2121 0.188E-02 0.220E-02
DAV: 27 -0.846225223438E+03 -0.16606E-03 -0.18015E-05 2157 0.111E-02 0.172E-02
DAV: 28 -0.846225251318E+03 -0.27881E-04 -0.71414E-06 2022 0.646E-03 0.493E-03
DAV: 29 -0.846225277074E+03 -0.25755E-04 -0.28269E-06 1950 0.412E-03 0.469E-03
DAV: 30 -0.846225292216E+03 -0.15143E-04 -0.20517E-06 1968 0.338E-03 0.265E-03
DAV: 31 -0.846225295259E+03 -0.30426E-05 -0.76986E-07 2004 0.272E-03
1 F= -.84622530E+03 E0= -.84626515E+03 d E =0.119571E+00