iterations/neb0_image08_iter72_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 0.423717910159E+04 0.42372E+04 -0.23864E+05 2892 0.117E+03
DAV: 2 -0.430099227581E+03 -0.46673E+04 -0.45687E+04 3378 0.329E+02
DAV: 3 -0.943045530488E+03 -0.51295E+03 -0.51080E+03 3120 0.117E+02
DAV: 4 -0.955212182837E+03 -0.12167E+02 -0.12122E+02 3183 0.195E+01
DAV: 5 -0.955610798001E+03 -0.39862E+00 -0.39808E+00 3201 0.319E+00 0.813E+01
DAV: 6 -0.847577845810E+03 0.10803E+03 -0.47168E+02 3075 0.348E+01 0.376E+01
DAV: 7 -0.846995597776E+03 0.58225E+00 -0.14799E+01 3525 0.634E+00 0.148E+01
DAV: 8 -0.846666207607E+03 0.32939E+00 -0.16708E+00 3183 0.336E+00 0.604E+00
DAV: 9 -0.846603191582E+03 0.63016E-01 -0.81264E-01 3552 0.229E+00 0.155E+00
DAV: 10 -0.846553935401E+03 0.49256E-01 -0.16021E-01 3372 0.103E+00 0.127E+00
DAV: 11 -0.846514975666E+03 0.38960E-01 -0.11105E-01 3543 0.983E-01 0.924E-01
DAV: 12 -0.846515662830E+03 -0.68716E-03 -0.10380E-01 3516 0.589E-01 0.727E-01
DAV: 13 -0.846510507304E+03 0.51555E-02 -0.84643E-02 3399 0.696E-01 0.928E-01
DAV: 14 -0.846500793359E+03 0.97139E-02 -0.31455E-02 3462 0.357E-01 0.336E-01
DAV: 15 -0.846501511893E+03 -0.71853E-03 -0.25287E-02 3093 0.363E-01 0.469E-01
DAV: 16 -0.846497971715E+03 0.35402E-02 -0.20779E-02 3390 0.266E-01 0.249E-01
DAV: 17 -0.846498196346E+03 -0.22463E-03 -0.44481E-03 3057 0.148E-01 0.171E-01
DAV: 18 -0.846499555574E+03 -0.13592E-02 -0.31265E-03 3327 0.112E-01 0.173E-01
DAV: 19 -0.846503065566E+03 -0.35100E-02 -0.55021E-03 3417 0.150E-01 0.140E-01
DAV: 20 -0.846505823391E+03 -0.27578E-02 -0.13566E-03 3093 0.843E-02 0.112E-01
DAV: 21 -0.846507875656E+03 -0.20523E-02 -0.10915E-03 3336 0.701E-02 0.476E-02
DAV: 22 -0.846509607511E+03 -0.17319E-02 -0.26445E-04 3084 0.368E-02 0.411E-02
DAV: 23 -0.846510508287E+03 -0.90078E-03 -0.11481E-04 2931 0.290E-02 0.289E-02
DAV: 24 -0.846511075467E+03 -0.56718E-03 -0.58553E-05 2751 0.187E-02 0.141E-02
DAV: 25 -0.846511329747E+03 -0.25428E-03 -0.18557E-05 2076 0.117E-02 0.855E-03
DAV: 26 -0.846511493406E+03 -0.16366E-03 -0.13733E-05 1968 0.119E-02 0.707E-03
DAV: 27 -0.846511568601E+03 -0.75194E-04 -0.85601E-06 1986 0.702E-03 0.509E-03
DAV: 28 -0.846511591931E+03 -0.23330E-04 -0.31022E-06 1986 0.380E-03 0.322E-03
DAV: 29 -0.846511611273E+03 -0.19342E-04 -0.15390E-06 1950 0.263E-03 0.229E-03
DAV: 30 -0.846511624278E+03 -0.13005E-04 -0.12259E-06 1968 0.256E-03 0.133E-03
DAV: 31 -0.846511625978E+03 -0.17003E-05 -0.61658E-07 2013 0.188E-03
1 F= -.84651163E+03 E0= -.84656149E+03 d E =0.149596E+00