iterations/neb0_image04_iter65_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 0.423777395977E+04 0.42378E+04 -0.23868E+05 2892 0.117E+03
DAV: 2 -0.428829350721E+03 -0.46666E+04 -0.45701E+04 3357 0.329E+02
DAV: 3 -0.942890006233E+03 -0.51406E+03 -0.51181E+03 3120 0.117E+02
DAV: 4 -0.955203430652E+03 -0.12313E+02 -0.12267E+02 3183 0.196E+01
DAV: 5 -0.955608647767E+03 -0.40522E+00 -0.40467E+00 3210 0.321E+00 0.813E+01
DAV: 6 -0.847494532692E+03 0.10811E+03 -0.47056E+02 3066 0.347E+01 0.376E+01
DAV: 7 -0.847031368088E+03 0.46316E+00 -0.14438E+01 3525 0.609E+00 0.146E+01
DAV: 8 -0.846698235108E+03 0.33313E+00 -0.95870E-01 3165 0.236E+00 0.594E+00
DAV: 9 -0.846650707646E+03 0.47527E-01 -0.40742E-01 3192 0.151E+00 0.855E-01
DAV: 10 -0.846655983150E+03 -0.52755E-02 -0.74044E-02 3111 0.610E-01 0.594E-01
DAV: 11 -0.846655093296E+03 0.88985E-03 -0.66411E-03 3102 0.209E-01 0.343E-01
DAV: 12 -0.846655364008E+03 -0.27071E-03 -0.71545E-03 3057 0.246E-01 0.120E-01
DAV: 13 -0.846658256126E+03 -0.28921E-02 -0.44706E-03 3201 0.215E-01 0.137E-01
DAV: 14 -0.846662236775E+03 -0.39806E-02 -0.30720E-03 3084 0.147E-01 0.970E-02
DAV: 15 -0.846666823658E+03 -0.45869E-02 -0.11089E-03 3084 0.864E-02 0.345E-02
DAV: 16 -0.846669261193E+03 -0.24375E-02 -0.46368E-04 3102 0.508E-02 0.376E-02
DAV: 17 -0.846670431274E+03 -0.11701E-02 -0.22815E-04 3084 0.375E-02 0.253E-02
DAV: 18 -0.846671124959E+03 -0.69368E-03 -0.31343E-05 2508 0.191E-02 0.139E-02
DAV: 19 -0.846671712737E+03 -0.58778E-03 -0.40573E-05 2679 0.211E-02 0.726E-03
DAV: 20 -0.846671817804E+03 -0.10507E-03 -0.30515E-05 2670 0.138E-02 0.652E-03
DAV: 21 -0.846671861866E+03 -0.44062E-04 -0.32366E-06 1995 0.448E-03 0.579E-03
DAV: 22 -0.846671884623E+03 -0.22757E-04 -0.22312E-06 1986 0.344E-03 0.263E-03
DAV: 23 -0.846671891877E+03 -0.72542E-05 -0.16404E-06 1995 0.289E-03
1 F= -.84667189E+03 E0= -.84667576E+03 d E =0.115959E-01