iterations/neb0_image05_iter78_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 0.422758517297E+04 0.42276E+04 -0.23877E+05 2901 0.117E+03
DAV: 2 -0.428509078784E+03 -0.46561E+04 -0.45597E+04 3357 0.329E+02
DAV: 3 -0.942495623847E+03 -0.51399E+03 -0.51173E+03 3120 0.117E+02
DAV: 4 -0.954821680250E+03 -0.12326E+02 -0.12279E+02 3192 0.196E+01
DAV: 5 -0.955227614490E+03 -0.40593E+00 -0.40540E+00 3201 0.321E+00 0.811E+01
DAV: 6 -0.847207369139E+03 0.10802E+03 -0.46974E+02 3066 0.347E+01 0.375E+01
DAV: 7 -0.846752170128E+03 0.45520E+00 -0.14771E+01 3561 0.639E+00 0.147E+01
DAV: 8 -0.846344405409E+03 0.40776E+00 -0.14054E+00 3363 0.340E+00 0.619E+00
DAV: 9 -0.846260538013E+03 0.83867E-01 -0.68122E-01 3183 0.198E+00 0.125E+00
DAV: 10 -0.846242797527E+03 0.17740E-01 -0.17639E-01 3192 0.106E+00 0.967E-01
DAV: 11 -0.846233678677E+03 0.91189E-02 -0.37570E-02 3570 0.589E-01 0.733E-01
DAV: 12 -0.846216305568E+03 0.17373E-01 -0.65871E-03 3471 0.535E-01 0.542E-01
DAV: 13 -0.846204700079E+03 0.11605E-01 -0.29876E-02 3714 0.523E-01 0.524E-01
DAV: 14 -0.846199209557E+03 0.54905E-02 -0.29527E-02 3525 0.401E-01 0.366E-01
DAV: 15 -0.846198374218E+03 0.83534E-03 -0.97928E-03 3399 0.344E-01 0.524E-01
DAV: 16 -0.846196037451E+03 0.23368E-02 -0.18316E-02 3453 0.342E-01 0.332E-01
DAV: 17 -0.846196270232E+03 -0.23278E-03 -0.65508E-03 3084 0.188E-01 0.268E-01
DAV: 18 -0.846196511184E+03 -0.24095E-03 -0.28324E-03 3030 0.144E-01 0.138E-01
DAV: 19 -0.846199872459E+03 -0.33613E-02 -0.34163E-03 3210 0.183E-01 0.117E-01
DAV: 20 -0.846202812329E+03 -0.29399E-02 -0.16314E-03 3201 0.131E-01 0.122E-01
DAV: 21 -0.846203790655E+03 -0.97833E-03 -0.77417E-04 3138 0.576E-02 0.779E-02
DAV: 22 -0.846204488450E+03 -0.69780E-03 -0.16524E-04 3102 0.252E-02 0.612E-02
DAV: 23 -0.846205730382E+03 -0.12419E-02 -0.28048E-04 3336 0.480E-02 0.318E-02
DAV: 24 -0.846206563136E+03 -0.83275E-03 -0.12612E-04 3066 0.263E-02 0.217E-02
DAV: 25 -0.846206832399E+03 -0.26926E-03 -0.46392E-05 2661 0.163E-02 0.222E-02
DAV: 26 -0.846207019358E+03 -0.18696E-03 -0.20696E-05 1995 0.167E-02 0.118E-02
DAV: 27 -0.846207210143E+03 -0.19079E-03 -0.23306E-05 2049 0.103E-02 0.892E-03
DAV: 28 -0.846207265902E+03 -0.55758E-04 -0.63752E-06 1986 0.626E-03 0.864E-03
DAV: 29 -0.846207298262E+03 -0.32360E-04 -0.68733E-06 1977 0.899E-03 0.317E-03
DAV: 30 -0.846207335637E+03 -0.37375E-04 -0.46193E-06 1968 0.652E-03 0.469E-03
DAV: 31 -0.846207343681E+03 -0.80438E-05 -0.16435E-06 1995 0.329E-03
1 F= -.84620734E+03 E0= -.84625415E+03 d E =0.140411E+00