iterations/neb0_image09_iter30_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 0.423631824400E+04 0.42363E+04 -0.23863E+05 2892 0.117E+03
DAV: 2 -0.426480642753E+03 -0.46628E+04 -0.45624E+04 3357 0.329E+02
DAV: 3 -0.942840709521E+03 -0.51636E+03 -0.51416E+03 3120 0.118E+02
DAV: 4 -0.955222260661E+03 -0.12382E+02 -0.12336E+02 3183 0.197E+01
DAV: 5 -0.955630041162E+03 -0.40778E+00 -0.40724E+00 3192 0.323E+00 0.812E+01
DAV: 6 -0.847659175050E+03 0.10797E+03 -0.47138E+02 3093 0.348E+01 0.376E+01
DAV: 7 -0.847035740846E+03 0.62343E+00 -0.14783E+01 3525 0.640E+00 0.148E+01
DAV: 8 -0.846714026992E+03 0.32171E+00 -0.20097E+00 3192 0.370E+00 0.607E+00
DAV: 9 -0.846618373958E+03 0.95653E-01 -0.74745E-01 3300 0.213E+00 0.139E+00
DAV: 10 -0.846603141027E+03 0.15233E-01 -0.15171E-01 3138 0.999E-01 0.124E+00
DAV: 11 -0.846585693865E+03 0.17447E-01 -0.31247E-02 3732 0.635E-01 0.104E+00
DAV: 12 -0.846563193886E+03 0.22500E-01 -0.29287E-02 3966 0.912E-01 0.108E+00
DAV: 13 -0.846553640717E+03 0.95532E-02 -0.37697E-02 3714 0.505E-01 0.548E-01
DAV: 14 -0.846548584532E+03 0.50562E-02 -0.21884E-02 3138 0.335E-01 0.313E-01
DAV: 15 -0.846546719512E+03 0.18650E-02 -0.13876E-02 3552 0.390E-01 0.404E-01
DAV: 16 -0.846546815070E+03 -0.95557E-04 -0.35111E-02 3597 0.316E-01 0.415E-01
DAV: 17 -0.846545052774E+03 0.17623E-02 -0.12375E-02 3084 0.325E-01 0.201E-01
DAV: 18 -0.846546410116E+03 -0.13573E-02 -0.47014E-03 3057 0.159E-01 0.110E-01
DAV: 19 -0.846549562859E+03 -0.31527E-02 -0.21969E-03 3039 0.127E-01 0.110E-01
DAV: 20 -0.846552036380E+03 -0.24735E-02 -0.14424E-03 3183 0.122E-01 0.624E-02
DAV: 21 -0.846554901133E+03 -0.28648E-02 -0.89438E-04 3075 0.836E-02 0.105E-01
DAV: 22 -0.846555989069E+03 -0.10879E-02 -0.62051E-04 3192 0.684E-02 0.347E-02
DAV: 23 -0.846557227728E+03 -0.12387E-02 -0.23311E-04 3084 0.331E-02 0.243E-02
DAV: 24 -0.846557834517E+03 -0.60679E-03 -0.49919E-05 2418 0.207E-02 0.150E-02
DAV: 25 -0.846558209841E+03 -0.37532E-03 -0.30655E-05 2274 0.154E-02 0.104E-02
DAV: 26 -0.846558352551E+03 -0.14271E-03 -0.10193E-05 1977 0.105E-02 0.772E-03
DAV: 27 -0.846558423112E+03 -0.70562E-04 -0.86334E-06 1977 0.769E-03 0.850E-03
DAV: 28 -0.846558464157E+03 -0.41044E-04 -0.42616E-06 1959 0.492E-03 0.551E-03
DAV: 29 -0.846558495020E+03 -0.30863E-04 -0.25644E-06 1959 0.448E-03 0.279E-03
DAV: 30 -0.846558496534E+03 -0.15148E-05 -0.16085E-06 2022 0.268E-03
1 F= -.84655850E+03 E0= -.84660784E+03 d E =0.148017E+00