iterations/neb0_image04_iter82_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 0.423680478091E+04 0.42368E+04 -0.23866E+05 2892 0.117E+03
DAV: 2 -0.428735375079E+03 -0.46655E+04 -0.45684E+04 3351 0.329E+02
DAV: 3 -0.942925832492E+03 -0.51419E+03 -0.51195E+03 3120 0.117E+02
DAV: 4 -0.955254899210E+03 -0.12329E+02 -0.12282E+02 3183 0.196E+01
DAV: 5 -0.955660369768E+03 -0.40547E+00 -0.40493E+00 3210 0.321E+00 0.812E+01
DAV: 6 -0.847649995110E+03 0.10801E+03 -0.47047E+02 3066 0.347E+01 0.376E+01
DAV: 7 -0.847192397725E+03 0.45760E+00 -0.14433E+01 3543 0.608E+00 0.146E+01
DAV: 8 -0.846857750231E+03 0.33465E+00 -0.96573E-01 3174 0.236E+00 0.593E+00
DAV: 9 -0.846807611306E+03 0.50139E-01 -0.40865E-01 3192 0.150E+00 0.853E-01
DAV: 10 -0.846812484970E+03 -0.48737E-02 -0.72815E-02 3111 0.604E-01 0.593E-01
DAV: 11 -0.846811490751E+03 0.99422E-03 -0.65409E-03 3120 0.209E-01 0.340E-01
DAV: 12 -0.846811596037E+03 -0.10529E-03 -0.72968E-03 3075 0.247E-01 0.119E-01
DAV: 13 -0.846814288608E+03 -0.26926E-02 -0.44314E-03 3165 0.213E-01 0.137E-01
DAV: 14 -0.846818066742E+03 -0.37781E-02 -0.30052E-03 3093 0.144E-01 0.970E-02
DAV: 15 -0.846822738999E+03 -0.46723E-02 -0.11653E-03 3057 0.900E-02 0.357E-02
DAV: 16 -0.846824982142E+03 -0.22431E-02 -0.45420E-04 3102 0.503E-02 0.373E-02
DAV: 17 -0.846826150733E+03 -0.11686E-02 -0.20297E-04 3111 0.347E-02 0.246E-02
DAV: 18 -0.846826917278E+03 -0.76655E-03 -0.29188E-05 2391 0.184E-02 0.133E-02
DAV: 19 -0.846827502932E+03 -0.58565E-03 -0.39839E-05 2661 0.204E-02 0.745E-03
DAV: 20 -0.846827612417E+03 -0.10949E-03 -0.31529E-05 2670 0.142E-02 0.657E-03
DAV: 21 -0.846827651849E+03 -0.39432E-04 -0.35589E-06 1995 0.438E-03 0.599E-03
DAV: 22 -0.846827672615E+03 -0.20766E-04 -0.21246E-06 2004 0.329E-03 0.288E-03
DAV: 23 -0.846827679887E+03 -0.72715E-05 -0.16783E-06 1995 0.288E-03
1 F= -.84682768E+03 E0= -.84683155E+03 d E =0.115958E-01