iterations/neb0_image09_iter4_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 0.423390665380E+04 0.42339E+04 -0.23859E+05 2892 0.117E+03
DAV: 2 -0.426391825319E+03 -0.46603E+04 -0.45597E+04 3360 0.329E+02
DAV: 3 -0.942367115034E+03 -0.51598E+03 -0.51373E+03 3120 0.118E+02
DAV: 4 -0.954748395595E+03 -0.12381E+02 -0.12336E+02 3192 0.197E+01
DAV: 5 -0.955156640740E+03 -0.40825E+00 -0.40771E+00 3201 0.323E+00 0.812E+01
DAV: 6 -0.847201715987E+03 0.10795E+03 -0.47072E+02 3057 0.347E+01 0.376E+01
DAV: 7 -0.846720049924E+03 0.48167E+00 -0.14375E+01 3525 0.603E+00 0.146E+01
DAV: 8 -0.846351193421E+03 0.36886E+00 -0.94538E-01 3165 0.234E+00 0.599E+00
DAV: 9 -0.846304823414E+03 0.46370E-01 -0.49679E-01 3354 0.191E+00 0.154E+00
DAV: 10 -0.846232595750E+03 0.72228E-01 -0.10339E-01 3444 0.874E-01 0.127E+00
DAV: 11 -0.846230378031E+03 0.22177E-02 -0.84250E-02 3408 0.794E-01 0.997E-01
DAV: 12 -0.846220771597E+03 0.96064E-02 -0.72681E-02 3228 0.534E-01 0.109E+00
DAV: 13 -0.846217252681E+03 0.35189E-02 -0.25047E-02 3777 0.529E-01 0.889E-01
DAV: 14 -0.846211738106E+03 0.55146E-02 -0.39400E-02 3309 0.319E-01 0.777E-01
DAV: 15 -0.846202209562E+03 0.95285E-02 -0.13501E-02 3183 0.324E-01 0.460E-01
DAV: 16 -0.846200738264E+03 0.14713E-02 -0.18479E-02 3156 0.253E-01 0.225E-01
DAV: 17 -0.846201864003E+03 -0.11257E-02 -0.40198E-03 3336 0.139E-01 0.146E-01
DAV: 18 -0.846204687304E+03 -0.28233E-02 -0.50697E-03 3075 0.144E-01 0.322E-01
DAV: 19 -0.846206432254E+03 -0.17449E-02 -0.35674E-03 3183 0.135E-01 0.111E-01
DAV: 20 -0.846208755243E+03 -0.23230E-02 -0.10362E-03 3093 0.692E-02 0.743E-02
DAV: 21 -0.846211369145E+03 -0.26139E-02 -0.73721E-04 3219 0.470E-02 0.711E-02
DAV: 22 -0.846213462759E+03 -0.20936E-02 -0.32914E-04 3120 0.375E-02 0.234E-02
DAV: 23 -0.846214262371E+03 -0.79961E-03 -0.13097E-04 3075 0.241E-02 0.284E-02
DAV: 24 -0.846214725701E+03 -0.46333E-03 -0.27371E-05 2112 0.154E-02 0.153E-02
DAV: 25 -0.846215029388E+03 -0.30369E-03 -0.26489E-05 2193 0.123E-02 0.652E-03
DAV: 26 -0.846215146669E+03 -0.11728E-03 -0.70703E-06 1986 0.750E-03 0.512E-03
DAV: 27 -0.846215206417E+03 -0.59748E-04 -0.37388E-06 1977 0.586E-03 0.351E-03
DAV: 28 -0.846215229412E+03 -0.22994E-04 -0.30333E-06 1986 0.395E-03 0.447E-03
DAV: 29 -0.846215241707E+03 -0.12295E-04 -0.12245E-06 1959 0.236E-03 0.208E-03
DAV: 30 -0.846215246607E+03 -0.49004E-05 -0.97588E-07 1977 0.186E-03
1 F= -.84621525E+03 E0= -.84626184E+03 d E =0.139779E+00