iterations/neb0_image05_iter61_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 0.422705379009E+04 0.42271E+04 -0.23875E+05 2901 0.117E+03
DAV: 2 -0.430107062369E+03 -0.46572E+04 -0.45620E+04 3369 0.329E+02
DAV: 3 -0.942486739707E+03 -0.51238E+03 -0.51014E+03 3120 0.117E+02
DAV: 4 -0.954726595891E+03 -0.12240E+02 -0.12193E+02 3192 0.195E+01
DAV: 5 -0.955128495612E+03 -0.40190E+00 -0.40138E+00 3201 0.320E+00 0.811E+01
DAV: 6 -0.847063148304E+03 0.10807E+03 -0.46985E+02 3057 0.347E+01 0.374E+01
DAV: 7 -0.846573221627E+03 0.48993E+00 -0.14799E+01 3552 0.624E+00 0.146E+01
DAV: 8 -0.846165244053E+03 0.40798E+00 -0.10641E+00 3192 0.260E+00 0.602E+00
DAV: 9 -0.846089986002E+03 0.75258E-01 -0.47504E-01 3183 0.173E+00 0.118E+00
DAV: 10 -0.846055208275E+03 0.34778E-01 -0.83592E-02 3246 0.795E-01 0.872E-01
DAV: 11 -0.846040799824E+03 0.14408E-01 -0.18290E-02 3381 0.524E-01 0.685E-01
DAV: 12 -0.846024128436E+03 0.16671E-01 -0.24038E-02 3669 0.471E-01 0.656E-01
DAV: 13 -0.846021302780E+03 0.28257E-02 -0.44944E-02 3606 0.346E-01 0.831E-01
DAV: 14 -0.846016940583E+03 0.43622E-02 -0.43740E-03 3039 0.151E-01 0.731E-01
DAV: 15 -0.846007813241E+03 0.91273E-02 -0.16678E-02 4101 0.321E-01 0.288E-01
DAV: 16 -0.846009396666E+03 -0.15834E-02 -0.19918E-02 3552 0.559E-01 0.659E-01
DAV: 17 -0.846006703328E+03 0.26933E-02 -0.10088E-02 3102 0.209E-01 0.516E-01
DAV: 18 -0.846006219010E+03 0.48432E-03 -0.14525E-02 3849 0.311E-01 0.484E-01
DAV: 19 -0.846005482963E+03 0.73605E-03 -0.60690E-03 3030 0.233E-01 0.386E-01
DAV: 20 -0.846005951551E+03 -0.46859E-03 -0.25878E-03 3498 0.202E-01 0.251E-01
DAV: 21 -0.846007554929E+03 -0.16034E-02 -0.25908E-03 3093 0.123E-01 0.234E-01
DAV: 22 -0.846010369392E+03 -0.28145E-02 -0.20518E-03 3066 0.102E-01 0.135E-01
DAV: 23 -0.846012863861E+03 -0.24945E-02 -0.87760E-04 3273 0.747E-02 0.951E-02
DAV: 24 -0.846014123287E+03 -0.12594E-02 -0.37596E-04 3093 0.539E-02 0.739E-02
DAV: 25 -0.846015450886E+03 -0.13276E-02 -0.28923E-04 3156 0.391E-02 0.812E-02
DAV: 26 -0.846015892343E+03 -0.44146E-03 -0.14669E-04 3111 0.280E-02 0.785E-02
DAV: 27 -0.846016101057E+03 -0.20871E-03 -0.46713E-05 2256 0.172E-02 0.535E-02
DAV: 28 -0.846016299174E+03 -0.19812E-03 -0.47700E-05 2751 0.164E-02 0.424E-02
DAV: 29 -0.846016430388E+03 -0.13121E-03 -0.24998E-05 2049 0.110E-02 0.236E-02
DAV: 30 -0.846016542891E+03 -0.11250E-03 -0.25609E-05 2121 0.141E-02 0.971E-03
DAV: 31 -0.846016574222E+03 -0.31331E-04 -0.94255E-06 1995 0.741E-03 0.101E-02
DAV: 32 -0.846016593135E+03 -0.18913E-04 -0.22776E-06 1968 0.364E-03 0.113E-02
DAV: 33 -0.846016604535E+03 -0.11400E-04 -0.30056E-06 1986 0.542E-03 0.697E-03
DAV: 34 -0.846016612086E+03 -0.75510E-05 -0.16473E-06 1986 0.305E-03
1 F= -.84601661E+03 E0= -.84606281E+03 d E =0.138585E+00