iterations/neb0_image05_iter45_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 0.424110526233E+04 0.42411E+04 -0.23862E+05 2892 0.117E+03
DAV: 2 -0.423578365470E+03 -0.46647E+04 -0.45688E+04 3342 0.329E+02
DAV: 3 -0.941924748745E+03 -0.51835E+03 -0.51604E+03 3120 0.118E+02
DAV: 4 -0.954405292554E+03 -0.12481E+02 -0.12433E+02 3174 0.197E+01
DAV: 5 -0.954816766568E+03 -0.41147E+00 -0.41091E+00 3183 0.323E+00 0.812E+01
DAV: 6 -0.846771399090E+03 0.10805E+03 -0.46983E+02 3057 0.347E+01 0.375E+01
DAV: 7 -0.846281333676E+03 0.49007E+00 -0.14585E+01 3543 0.610E+00 0.146E+01
DAV: 8 -0.845908562358E+03 0.37277E+00 -0.98212E-01 3165 0.240E+00 0.595E+00
DAV: 9 -0.845809049763E+03 0.99513E-01 -0.43748E-01 3183 0.163E+00 0.985E-01
DAV: 10 -0.845804137610E+03 0.49122E-02 -0.96558E-02 3390 0.104E+00 0.146E+00
DAV: 11 -0.845774049915E+03 0.30088E-01 -0.43598E-02 3372 0.614E-01 0.964E-01
DAV: 12 -0.845770505319E+03 0.35446E-02 -0.42885E-02 3264 0.377E-01 0.685E-01
DAV: 13 -0.845762237624E+03 0.82677E-02 -0.31736E-02 3399 0.498E-01 0.620E-01
DAV: 14 -0.845758807266E+03 0.34304E-02 -0.25184E-02 3498 0.290E-01 0.270E-01
DAV: 15 -0.845755708589E+03 0.30987E-02 -0.12899E-02 3093 0.506E-01 0.421E-01
DAV: 16 -0.845754117482E+03 0.15911E-02 -0.90622E-03 3183 0.184E-01 0.210E-01
DAV: 17 -0.845755322220E+03 -0.12047E-02 -0.27990E-03 3003 0.151E-01 0.151E-01
DAV: 18 -0.845757676191E+03 -0.23540E-02 -0.21213E-03 3264 0.183E-01 0.751E-02
DAV: 19 -0.845761239343E+03 -0.35632E-02 -0.19759E-03 3075 0.123E-01 0.776E-02
DAV: 20 -0.845762937262E+03 -0.16979E-02 -0.69179E-04 3165 0.530E-02 0.848E-02
DAV: 21 -0.845764196032E+03 -0.12588E-02 -0.24471E-04 3102 0.432E-02 0.341E-02
DAV: 22 -0.845765811619E+03 -0.16156E-02 -0.19043E-04 3075 0.296E-02 0.221E-02
DAV: 23 -0.845766779994E+03 -0.96837E-03 -0.70728E-05 2751 0.230E-02 0.164E-02
DAV: 24 -0.845767234338E+03 -0.45434E-03 -0.59443E-05 2733 0.202E-02 0.176E-02
DAV: 25 -0.845767449417E+03 -0.21508E-03 -0.22929E-05 1986 0.102E-02 0.864E-03
DAV: 26 -0.845767559285E+03 -0.10987E-03 -0.10447E-05 2031 0.787E-03 0.641E-03
DAV: 27 -0.845767622215E+03 -0.62930E-04 -0.61130E-06 1995 0.712E-03 0.687E-03
DAV: 28 -0.845767668235E+03 -0.46020E-04 -0.37687E-06 1968 0.659E-03 0.175E-03
DAV: 29 -0.845767680470E+03 -0.12235E-04 -0.22919E-06 1995 0.330E-03 0.149E-03
DAV: 30 -0.845767684207E+03 -0.37373E-05 -0.58404E-07 2004 0.169E-03
1 F= -.84576768E+03 E0= -.84581457E+03 d E =0.140665E+00