iterations/neb0_image07_iter31_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 0.423625078151E+04 0.42363E+04 -0.23860E+05 2892 0.117E+03
DAV: 2 -0.425249156283E+03 -0.46615E+04 -0.45638E+04 3348 0.329E+02
DAV: 3 -0.942402343836E+03 -0.51715E+03 -0.51488E+03 3120 0.118E+02
DAV: 4 -0.954833579981E+03 -0.12431E+02 -0.12385E+02 3201 0.196E+01
DAV: 5 -0.955231875607E+03 -0.39830E+00 -0.39777E+00 3183 0.318E+00 0.811E+01
DAV: 6 -0.847181468241E+03 0.10805E+03 -0.47067E+02 3057 0.347E+01 0.375E+01
DAV: 7 -0.846702572696E+03 0.47890E+00 -0.14547E+01 3534 0.606E+00 0.146E+01
DAV: 8 -0.846340212808E+03 0.36236E+00 -0.95261E-01 3147 0.233E+00 0.596E+00
DAV: 9 -0.846262433440E+03 0.77779E-01 -0.42890E-01 3165 0.151E+00 0.872E-01
DAV: 10 -0.846254898917E+03 0.75345E-02 -0.67742E-02 3129 0.608E-01 0.588E-01
DAV: 11 -0.846243326842E+03 0.11572E-01 -0.85051E-03 3273 0.324E-01 0.475E-01
DAV: 12 -0.846237608304E+03 0.57185E-02 -0.76078E-03 3138 0.256E-01 0.349E-01
DAV: 13 -0.846232122448E+03 0.54859E-02 -0.47373E-03 3417 0.345E-01 0.753E-01
DAV: 14 -0.846222631364E+03 0.94911E-02 -0.60977E-03 3714 0.301E-01 0.453E-01
DAV: 15 -0.846228548117E+03 -0.59168E-02 -0.78419E-05 3840 0.309E-01 0.360E-01
DAV: 16 -0.846228755782E+03 -0.20766E-03 -0.37309E-03 3030 0.169E-01 0.206E-01
DAV: 17 -0.846231282177E+03 -0.25264E-02 -0.25066E-03 3363 0.242E-01 0.227E-01
DAV: 18 -0.846237320163E+03 -0.60380E-02 -0.24894E-03 3174 0.314E-01 0.267E-01
DAV: 19 -0.846240893420E+03 -0.35733E-02 -0.29025E-03 3543 0.280E-01 0.136E-01
DAV: 20 -0.846243177840E+03 -0.22844E-02 -0.19650E-03 3147 0.199E-01 0.153E-01
DAV: 21 -0.846244786339E+03 -0.16085E-02 -0.50665E-04 3372 0.160E-01 0.170E-01
DAV: 22 -0.846247065070E+03 -0.22787E-02 -0.60504E-04 4317 0.244E-01 0.206E-01
DAV: 23 -0.846247337813E+03 -0.27274E-03 -0.12037E-03 3129 0.611E-02 0.231E-01
DAV: 24 -0.846247989039E+03 -0.65123E-03 -0.38556E-05 2796 0.571E-02 0.244E-01
DAV: 25 -0.846249360388E+03 -0.13713E-02 -0.14762E-03 3120 0.105E-01 0.322E-01
DAV: 26 -0.846249473906E+03 -0.11352E-03 -0.23428E-04 3120 0.310E-02 0.331E-01
DAV: 27 -0.846249309514E+03 0.16439E-03 -0.22267E-06 1932 0.139E-02 0.330E-01
DAV: 28 -0.846249082594E+03 0.22692E-03 -0.44952E-06 2031 0.221E-02 0.327E-01
DAV: 29 -0.846248059482E+03 0.10231E-02 -0.38900E-04 4119 0.207E-01 0.330E-01
DAV: 30 -0.846247124668E+03 0.93481E-03 -0.85908E-04 4227 0.223E-01 0.335E-01
DAV: 31 -0.846247390195E+03 -0.26553E-03 -0.75917E-04 3111 0.484E-02 0.324E-01
DAV: 32 -0.846247440710E+03 -0.50515E-04 -0.30563E-05 2598 0.147E-02 0.331E-01
DAV: 33 -0.846247974246E+03 -0.53354E-03 -0.22689E-04 3057 0.300E-02 0.370E-01
DAV: 34 -0.846247771526E+03 0.20272E-03 -0.43319E-05 2940 0.607E-02 0.379E-01
DAV: 35 -0.846247011312E+03 0.76021E-03 -0.21603E-04 3930 0.121E-01 0.367E-01
DAV: 36 -0.846247089224E+03 -0.77912E-04 -0.25307E-04 3102 0.249E-02 0.351E-01
DAV: 37 -0.846247109191E+03 -0.19967E-04 -0.55662E-06 2013 0.497E-03 0.353E-01
DAV: 38 -0.846246891524E+03 0.21767E-03 -0.12480E-05 2175 0.312E-02 0.348E-01
DAV: 39 -0.846246953748E+03 -0.62224E-04 -0.11546E-04 3066 0.206E-02 0.346E-01
DAV: 40 -0.846247127858E+03 -0.17411E-03 -0.62986E-05 2904 0.149E-02 0.366E-01
DAV: 41 -0.846247158899E+03 -0.31041E-04 -0.58063E-06 1995 0.141E-02 0.374E-01
DAV: 42 -0.846247419994E+03 -0.26109E-03 -0.90816E-05 2949 0.197E-02 0.402E-01
DAV: 43 -0.846247424509E+03 -0.45150E-05 -0.70016E-06 2004 0.544E-03
1 F= -.84624742E+03 E0= -.84625768E+03 d E =0.307629E-01