iterations/neb0_image04_iter31_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 0.423663527867E+04 0.42366E+04 -0.23866E+05 2892 0.117E+03
DAV: 2 -0.427160944450E+03 -0.46638E+04 -0.45688E+04 3351 0.329E+02
DAV: 3 -0.942427511687E+03 -0.51527E+03 -0.51300E+03 3120 0.118E+02
DAV: 4 -0.954786739403E+03 -0.12359E+02 -0.12312E+02 3183 0.196E+01
DAV: 5 -0.955193848782E+03 -0.40711E+00 -0.40653E+00 3201 0.321E+00 0.813E+01
DAV: 6 -0.846885365402E+03 0.10831E+03 -0.47096E+02 3057 0.347E+01 0.376E+01
DAV: 7 -0.846414168131E+03 0.47120E+00 -0.14448E+01 3534 0.611E+00 0.146E+01
DAV: 8 -0.846083503033E+03 0.33067E+00 -0.96903E-01 3165 0.238E+00 0.596E+00
DAV: 9 -0.846039706620E+03 0.43796E-01 -0.41414E-01 3192 0.153E+00 0.860E-01
DAV: 10 -0.846045380544E+03 -0.56739E-02 -0.74006E-02 3102 0.609E-01 0.604E-01
DAV: 11 -0.846044550425E+03 0.83012E-03 -0.66085E-03 3111 0.209E-01 0.350E-01
DAV: 12 -0.846044700665E+03 -0.15024E-03 -0.70767E-03 3048 0.249E-01 0.120E-01
DAV: 13 -0.846047308297E+03 -0.26076E-02 -0.44552E-03 3192 0.216E-01 0.136E-01
DAV: 14 -0.846051015518E+03 -0.37072E-02 -0.30426E-03 3066 0.147E-01 0.975E-02
DAV: 15 -0.846055497542E+03 -0.44820E-02 -0.11143E-03 3084 0.891E-02 0.355E-02
DAV: 16 -0.846058025692E+03 -0.25281E-02 -0.47494E-04 3093 0.527E-02 0.388E-02
DAV: 17 -0.846059147094E+03 -0.11214E-02 -0.24853E-04 3111 0.396E-02 0.257E-02
DAV: 18 -0.846059799221E+03 -0.65213E-03 -0.33491E-05 2526 0.194E-02 0.139E-02
DAV: 19 -0.846060414859E+03 -0.61564E-03 -0.40213E-05 2670 0.215E-02 0.717E-03
DAV: 20 -0.846060517225E+03 -0.10237E-03 -0.29396E-05 2670 0.134E-02 0.594E-03
DAV: 21 -0.846060565759E+03 -0.48534E-04 -0.30334E-06 1968 0.456E-03 0.524E-03
DAV: 22 -0.846060593104E+03 -0.27345E-04 -0.22670E-06 1986 0.365E-03 0.235E-03
DAV: 23 -0.846060601539E+03 -0.84348E-05 -0.15474E-06 1995 0.292E-03
1 F= -.84606060E+03 E0= -.84606447E+03 d E =0.115959E-01