iterations/neb0_image08_iter50_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 0.423751944557E+04 0.42375E+04 -0.23865E+05 2892 0.117E+03
DAV: 2 -0.428251882364E+03 -0.46658E+04 -0.45669E+04 3360 0.329E+02
DAV: 3 -0.942944330336E+03 -0.51469E+03 -0.51251E+03 3120 0.118E+02
DAV: 4 -0.955211741217E+03 -0.12267E+02 -0.12222E+02 3192 0.196E+01
DAV: 5 -0.955609165271E+03 -0.39742E+00 -0.39689E+00 3192 0.319E+00 0.813E+01
DAV: 6 -0.847567055298E+03 0.10804E+03 -0.47162E+02 3093 0.348E+01 0.376E+01
DAV: 7 -0.846946796146E+03 0.62026E+00 -0.14811E+01 3516 0.641E+00 0.148E+01
DAV: 8 -0.846645286833E+03 0.30151E+00 -0.21253E+00 3183 0.361E+00 0.606E+00
DAV: 9 -0.846546139067E+03 0.99148E-01 -0.78109E-01 3327 0.213E+00 0.151E+00
DAV: 10 -0.846503203877E+03 0.42935E-01 -0.15977E-01 3417 0.110E+00 0.109E+00
DAV: 11 -0.846484129873E+03 0.19074E-01 -0.49800E-02 3525 0.897E-01 0.993E-01
DAV: 12 -0.846471556428E+03 0.12573E-01 -0.93943E-02 3669 0.703E-01 0.713E-01
DAV: 13 -0.846470418849E+03 0.11376E-02 -0.54564E-02 3462 0.464E-01 0.550E-01
DAV: 14 -0.846465798650E+03 0.46202E-02 -0.75657E-02 3336 0.603E-01 0.626E-01
DAV: 15 -0.846459965299E+03 0.58334E-02 -0.13961E-02 3156 0.296E-01 0.208E-01
DAV: 16 -0.846460268316E+03 -0.30302E-03 -0.60857E-03 3048 0.203E-01 0.151E-01
DAV: 17 -0.846461533370E+03 -0.12651E-02 -0.23974E-03 3201 0.152E-01 0.165E-01
DAV: 18 -0.846464045428E+03 -0.25121E-02 -0.15721E-03 3039 0.111E-01 0.957E-02
DAV: 19 -0.846467430352E+03 -0.33849E-02 -0.10879E-03 3102 0.101E-01 0.845E-02
DAV: 20 -0.846470001791E+03 -0.25714E-02 -0.98312E-04 3102 0.750E-02 0.933E-02
DAV: 21 -0.846471056572E+03 -0.10548E-02 -0.43372E-04 3399 0.553E-02 0.411E-02
DAV: 22 -0.846471800237E+03 -0.74366E-03 -0.16403E-04 3102 0.290E-02 0.334E-02
DAV: 23 -0.846472639744E+03 -0.83951E-03 -0.15077E-04 3057 0.338E-02 0.223E-02
DAV: 24 -0.846473142862E+03 -0.50312E-03 -0.70615E-05 2796 0.211E-02 0.196E-02
DAV: 25 -0.846473259309E+03 -0.11645E-03 -0.32535E-05 2040 0.118E-02 0.149E-02
DAV: 26 -0.846473361291E+03 -0.10198E-03 -0.94748E-06 1950 0.109E-02 0.745E-03
DAV: 27 -0.846473510528E+03 -0.14924E-03 -0.12413E-05 1968 0.864E-03 0.484E-03
DAV: 28 -0.846473535975E+03 -0.25446E-04 -0.47230E-06 2004 0.505E-03 0.316E-03
DAV: 29 -0.846473548196E+03 -0.12221E-04 -0.17346E-06 1968 0.342E-03 0.202E-03
DAV: 30 -0.846473564263E+03 -0.16067E-04 -0.13446E-06 1941 0.331E-03 0.137E-03
DAV: 31 -0.846473566302E+03 -0.20389E-05 -0.49697E-07 2013 0.163E-03
1 F= -.84647357E+03 E0= -.84652253E+03 d E =0.146905E+00