iterations/neb0_image03_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 0.423692207532E+04 0.42369E+04 -0.23868E+05 2892 0.117E+03
DAV: 2 -0.431373242569E+03 -0.46683E+04 -0.45684E+04 3372 0.329E+02
DAV: 3 -0.943270152722E+03 -0.51190E+03 -0.50971E+03 3120 0.117E+02
DAV: 4 -0.955423003080E+03 -0.12153E+02 -0.12108E+02 3183 0.195E+01
DAV: 5 -0.955822033203E+03 -0.39903E+00 -0.39851E+00 3210 0.319E+00 0.813E+01
DAV: 6 -0.847800233673E+03 0.10802E+03 -0.47025E+02 3057 0.347E+01 0.377E+01
DAV: 7 -0.847334212625E+03 0.46602E+00 -0.14486E+01 3534 0.611E+00 0.146E+01
DAV: 8 -0.846998523129E+03 0.33569E+00 -0.96844E-01 3165 0.237E+00 0.593E+00
DAV: 9 -0.846950631928E+03 0.47891E-01 -0.40674E-01 3192 0.152E+00 0.854E-01
DAV: 10 -0.846957441533E+03 -0.68096E-02 -0.74533E-02 3111 0.614E-01 0.599E-01
DAV: 11 -0.846957493384E+03 -0.51851E-04 -0.68601E-03 3120 0.210E-01 0.342E-01
DAV: 12 -0.846959004391E+03 -0.15110E-02 -0.69301E-03 3057 0.240E-01 0.119E-01
DAV: 13 -0.846962794194E+03 -0.37898E-02 -0.45577E-03 3246 0.213E-01 0.135E-01
DAV: 14 -0.846967284749E+03 -0.44906E-02 -0.30418E-03 3093 0.145E-01 0.942E-02
DAV: 15 -0.846971893844E+03 -0.46091E-02 -0.10746E-03 3174 0.803E-02 0.334E-02
DAV: 16 -0.846974459227E+03 -0.25654E-02 -0.44760E-04 3102 0.492E-02 0.363E-02
DAV: 17 -0.846975584377E+03 -0.11251E-02 -0.21865E-04 3102 0.371E-02 0.257E-02
DAV: 18 -0.846976273684E+03 -0.68931E-03 -0.31976E-05 2481 0.199E-02 0.139E-02
DAV: 19 -0.846976835511E+03 -0.56183E-03 -0.41762E-05 2724 0.218E-02 0.668E-03
DAV: 20 -0.846976950245E+03 -0.11473E-03 -0.30102E-05 2652 0.142E-02 0.675E-03
DAV: 21 -0.846976988750E+03 -0.38505E-04 -0.35624E-06 2004 0.452E-03 0.588E-03
DAV: 22 -0.846977007725E+03 -0.18975E-04 -0.20721E-06 1995 0.319E-03 0.275E-03
DAV: 23 -0.846977016534E+03 -0.88085E-05 -0.16124E-06 1977 0.300E-03
1 F= -.84697702E+03 E0= -.84698088E+03 d E =0.115959E-01