iterations/neb0_image05_iter54_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 0.422829594983E+04 0.42283E+04 -0.23877E+05 2901 0.117E+03
DAV: 2 -0.428365622074E+03 -0.46567E+04 -0.45612E+04 3360 0.329E+02
DAV: 3 -0.942307953837E+03 -0.51394E+03 -0.51168E+03 3120 0.117E+02
DAV: 4 -0.954616478314E+03 -0.12309E+02 -0.12261E+02 3192 0.196E+01
DAV: 5 -0.955021591965E+03 -0.40511E+00 -0.40459E+00 3201 0.321E+00 0.811E+01
DAV: 6 -0.846961231319E+03 0.10806E+03 -0.46985E+02 3057 0.347E+01 0.375E+01
DAV: 7 -0.846448005806E+03 0.51323E+00 -0.14621E+01 3543 0.612E+00 0.146E+01
DAV: 8 -0.846064059091E+03 0.38395E+00 -0.10180E+00 3156 0.248E+00 0.602E+00
DAV: 9 -0.845995537056E+03 0.68522E-01 -0.61134E-01 3534 0.201E+00 0.120E+00
DAV: 10 -0.845971055609E+03 0.24481E-01 -0.99359E-02 3318 0.759E-01 0.910E-01
DAV: 11 -0.845945644055E+03 0.25412E-01 -0.74878E-02 3120 0.628E-01 0.539E-01
DAV: 12 -0.845935365283E+03 0.10279E-01 -0.16008E-02 3507 0.404E-01 0.361E-01
DAV: 13 -0.845928933031E+03 0.64323E-02 -0.29494E-02 4110 0.523E-01 0.773E-01
DAV: 14 -0.845922993278E+03 0.59398E-02 -0.24436E-02 3390 0.302E-01 0.357E-01
DAV: 15 -0.845923333627E+03 -0.34035E-03 -0.22883E-03 3039 0.101E-01 0.385E-01
DAV: 16 -0.845923847694E+03 -0.51407E-03 -0.49490E-04 3399 0.460E-02 0.420E-01
DAV: 17 -0.845925699024E+03 -0.18513E-02 -0.92651E-03 3390 0.303E-01 0.589E-01
DAV: 18 -0.845924571314E+03 0.11277E-02 -0.38445E-03 3624 0.237E-01 0.264E-01
DAV: 19 -0.845928305072E+03 -0.37338E-02 -0.23699E-03 3129 0.308E-01 0.260E-01
DAV: 20 -0.845931521515E+03 -0.32164E-02 -0.25920E-03 3660 0.306E-01 0.218E-01
DAV: 21 -0.845935286338E+03 -0.37648E-02 -0.23898E-03 3894 0.352E-01 0.190E-01
DAV: 22 -0.845940560042E+03 -0.52737E-02 -0.18123E-03 3714 0.399E-01 0.240E-01
DAV: 23 -0.845945511583E+03 -0.49515E-02 -0.17015E-03 4029 0.477E-01 0.233E-01
DAV: 24 -0.845949257612E+03 -0.37460E-02 -0.50849E-03 3183 0.331E-01 0.276E-01
DAV: 25 -0.845946699444E+03 0.25582E-02 -0.35019E-03 3075 0.261E-01 0.276E-01
DAV: 26 -0.845946400213E+03 0.29923E-03 -0.59607E-04 3120 0.545E-02 0.247E-01
DAV: 27 -0.845945507312E+03 0.89290E-03 -0.13198E-04 3471 0.111E-01 0.220E-01
DAV: 28 -0.845940298670E+03 0.52086E-02 -0.23581E-03 4650 0.795E-01 0.127E-01
DAV: 29 -0.845939682120E+03 0.61655E-03 -0.68543E-03 3588 0.345E-01 0.992E-02
DAV: 30 -0.845939927468E+03 -0.24535E-03 -0.31319E-03 3102 0.108E-01 0.754E-02
DAV: 31 -0.845939958672E+03 -0.31205E-04 -0.10339E-04 3120 0.189E-02 0.730E-02
DAV: 32 -0.845939857419E+03 0.10125E-03 -0.20641E-05 2175 0.399E-02 0.699E-02
DAV: 33 -0.845937474876E+03 0.23825E-02 -0.16406E-04 4380 0.443E-01 0.215E-01
DAV: 34 -0.845938489314E+03 -0.10144E-02 -0.61152E-04 3084 0.106E-01 0.164E-01
DAV: 35 -0.845939093639E+03 -0.60432E-03 0.69501E-06 2958 0.919E-02 0.131E-01
DAV: 36 -0.845939489211E+03 -0.39557E-03 -0.88264E-05 2967 0.539E-02 0.113E-01
DAV: 37 -0.845940359614E+03 -0.87040E-03 -0.60391E-05 4281 0.175E-01 0.650E-02
DAV: 38 -0.845940794074E+03 -0.43446E-03 -0.28834E-04 3543 0.100E-01 0.612E-02
DAV: 39 -0.845940931792E+03 -0.13772E-03 -0.24970E-04 3129 0.466E-02 0.690E-02
DAV: 40 -0.845940926711E+03 0.50811E-05 -0.40449E-05 2985 0.117E-02
1 F= -.84594093E+03 E0= -.84595965E+03 d E =0.561603E-01