iterations/neb0_image03_iter77_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 0.423681790088E+04 0.42368E+04 -0.23868E+05 2892 0.117E+03
DAV: 2 -0.431365033039E+03 -0.46682E+04 -0.45681E+04 3372 0.329E+02
DAV: 3 -0.943251103210E+03 -0.51189E+03 -0.50969E+03 3120 0.117E+02
DAV: 4 -0.955404092504E+03 -0.12153E+02 -0.12108E+02 3183 0.195E+01
DAV: 5 -0.955803478486E+03 -0.39939E+00 -0.39887E+00 3219 0.319E+00 0.813E+01
DAV: 6 -0.847816193482E+03 0.10799E+03 -0.47020E+02 3057 0.347E+01 0.376E+01
DAV: 7 -0.847350542373E+03 0.46565E+00 -0.14450E+01 3534 0.611E+00 0.146E+01
DAV: 8 -0.847014703537E+03 0.33584E+00 -0.96506E-01 3165 0.237E+00 0.593E+00
DAV: 9 -0.846966942189E+03 0.47761E-01 -0.40661E-01 3192 0.152E+00 0.854E-01
DAV: 10 -0.846973796977E+03 -0.68548E-02 -0.74313E-02 3120 0.613E-01 0.599E-01
DAV: 11 -0.846973867370E+03 -0.70392E-04 -0.68182E-03 3120 0.210E-01 0.341E-01
DAV: 12 -0.846975387336E+03 -0.15200E-02 -0.69037E-03 3057 0.240E-01 0.119E-01
DAV: 13 -0.846979211312E+03 -0.38240E-02 -0.45515E-03 3237 0.213E-01 0.135E-01
DAV: 14 -0.846983716744E+03 -0.45054E-02 -0.30423E-03 3102 0.145E-01 0.937E-02
DAV: 15 -0.846988371388E+03 -0.46546E-02 -0.11054E-03 3147 0.812E-02 0.336E-02
DAV: 16 -0.846990839848E+03 -0.24685E-02 -0.42895E-04 3120 0.485E-02 0.365E-02
DAV: 17 -0.846991951330E+03 -0.11115E-02 -0.21660E-04 3093 0.366E-02 0.256E-02
DAV: 18 -0.846992654774E+03 -0.70344E-03 -0.31611E-05 2463 0.199E-02 0.137E-02
DAV: 19 -0.846993210151E+03 -0.55538E-03 -0.41243E-05 2724 0.216E-02 0.673E-03
DAV: 20 -0.846993322559E+03 -0.11241E-03 -0.29182E-05 2589 0.140E-02 0.652E-03
DAV: 21 -0.846993361007E+03 -0.38448E-04 -0.36376E-06 2004 0.452E-03 0.579E-03
DAV: 22 -0.846993380287E+03 -0.19280E-04 -0.20460E-06 1995 0.323E-03 0.269E-03
DAV: 23 -0.846993388614E+03 -0.83272E-05 -0.16402E-06 1995 0.305E-03
1 F= -.84699339E+03 E0= -.84699725E+03 d E =0.115959E-01