iterations/neb0_image08_iter68_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 0.423686123118E+04 0.42369E+04 -0.23863E+05 2892 0.117E+03
DAV: 2 -0.430002432291E+03 -0.46669E+04 -0.45682E+04 3378 0.329E+02
DAV: 3 -0.942995178531E+03 -0.51299E+03 -0.51084E+03 3120 0.117E+02
DAV: 4 -0.955167400417E+03 -0.12172E+02 -0.12127E+02 3183 0.195E+01
DAV: 5 -0.955566846482E+03 -0.39945E+00 -0.39892E+00 3210 0.320E+00 0.813E+01
DAV: 6 -0.847579677196E+03 0.10799E+03 -0.47152E+02 3075 0.348E+01 0.376E+01
DAV: 7 -0.846990128867E+03 0.58955E+00 -0.14800E+01 3525 0.636E+00 0.148E+01
DAV: 8 -0.846662331361E+03 0.32780E+00 -0.16996E+00 3183 0.339E+00 0.603E+00
DAV: 9 -0.846596476930E+03 0.65854E-01 -0.79884E-01 3543 0.226E+00 0.153E+00
DAV: 10 -0.846546099432E+03 0.50377E-01 -0.15907E-01 3363 0.105E+00 0.129E+00
DAV: 11 -0.846510675353E+03 0.35424E-01 -0.12336E-01 3561 0.951E-01 0.933E-01
DAV: 12 -0.846510939129E+03 -0.26378E-03 -0.10127E-01 3507 0.578E-01 0.710E-01
DAV: 13 -0.846504872027E+03 0.60671E-02 -0.80619E-02 3318 0.670E-01 0.864E-01
DAV: 14 -0.846496615905E+03 0.82561E-02 -0.33532E-02 3534 0.359E-01 0.313E-01
DAV: 15 -0.846495876843E+03 0.73906E-03 -0.16751E-02 3075 0.356E-01 0.399E-01
DAV: 16 -0.846494263372E+03 0.16135E-02 -0.18307E-02 3597 0.253E-01 0.325E-01
DAV: 17 -0.846493789190E+03 0.47418E-03 -0.62604E-03 3174 0.149E-01 0.177E-01
DAV: 18 -0.846495018410E+03 -0.12292E-02 -0.24675E-03 3129 0.105E-01 0.129E-01
DAV: 19 -0.846498709100E+03 -0.36907E-02 -0.29335E-03 3156 0.134E-01 0.956E-02
DAV: 20 -0.846502311874E+03 -0.36028E-02 -0.12499E-03 3075 0.906E-02 0.679E-02
DAV: 21 -0.846504378720E+03 -0.20668E-02 -0.52393E-04 3120 0.502E-02 0.400E-02
DAV: 22 -0.846505336467E+03 -0.95775E-03 -0.13168E-04 3111 0.264E-02 0.335E-02
DAV: 23 -0.846506256396E+03 -0.91993E-03 -0.83766E-05 2769 0.228E-02 0.173E-02
DAV: 24 -0.846506887942E+03 -0.63155E-03 -0.41032E-05 2571 0.186E-02 0.152E-02
DAV: 25 -0.846507080399E+03 -0.19246E-03 -0.22767E-05 2031 0.131E-02 0.980E-03
DAV: 26 -0.846507222567E+03 -0.14217E-03 -0.10348E-05 1968 0.933E-03 0.495E-03
DAV: 27 -0.846507283988E+03 -0.61421E-04 -0.53422E-06 1986 0.566E-03 0.318E-03
DAV: 28 -0.846507314614E+03 -0.30626E-04 -0.27691E-06 1986 0.433E-03 0.216E-03
DAV: 29 -0.846507333932E+03 -0.19318E-04 -0.18791E-06 1950 0.400E-03 0.193E-03
DAV: 30 -0.846507335982E+03 -0.20500E-05 -0.83815E-07 2013 0.203E-03
1 F= -.84650734E+03 E0= -.84655755E+03 d E =0.150644E+00