iterations/neb0_image03_iter43_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 0.423558068010E+04 0.42356E+04 -0.23867E+05 2892 0.117E+03
DAV: 2 -0.430116858785E+03 -0.46657E+04 -0.45664E+04 3363 0.329E+02
DAV: 3 -0.943047367052E+03 -0.51293E+03 -0.51072E+03 3120 0.117E+02
DAV: 4 -0.955286068393E+03 -0.12239E+02 -0.12193E+02 3192 0.196E+01
DAV: 5 -0.955688328005E+03 -0.40226E+00 -0.40172E+00 3201 0.321E+00 0.813E+01
DAV: 6 -0.847572316969E+03 0.10812E+03 -0.47067E+02 3057 0.347E+01 0.376E+01
DAV: 7 -0.847108435119E+03 0.46388E+00 -0.14460E+01 3534 0.610E+00 0.146E+01
DAV: 8 -0.846775592591E+03 0.33284E+00 -0.96600E-01 3165 0.237E+00 0.594E+00
DAV: 9 -0.846730822259E+03 0.44770E-01 -0.40949E-01 3192 0.153E+00 0.856E-01
DAV: 10 -0.846737854080E+03 -0.70318E-02 -0.75180E-02 3120 0.615E-01 0.602E-01
DAV: 11 -0.846737837790E+03 0.16290E-04 -0.67243E-03 3129 0.208E-01 0.348E-01
DAV: 12 -0.846739210372E+03 -0.13726E-02 -0.70546E-03 3048 0.243E-01 0.120E-01
DAV: 13 -0.846742743994E+03 -0.35336E-02 -0.44834E-03 3237 0.214E-01 0.136E-01
DAV: 14 -0.846747018597E+03 -0.42746E-02 -0.30709E-03 3075 0.147E-01 0.964E-02
DAV: 15 -0.846751633193E+03 -0.46146E-02 -0.11270E-03 3183 0.833E-02 0.346E-02
DAV: 16 -0.846754185631E+03 -0.25524E-02 -0.45031E-04 3084 0.500E-02 0.380E-02
DAV: 17 -0.846755260803E+03 -0.10752E-02 -0.23871E-04 3129 0.388E-02 0.263E-02
DAV: 18 -0.846755911732E+03 -0.65093E-03 -0.32158E-05 2508 0.196E-02 0.145E-02
DAV: 19 -0.846756512517E+03 -0.60079E-03 -0.42148E-05 2688 0.226E-02 0.716E-03
DAV: 20 -0.846756621496E+03 -0.10898E-03 -0.33671E-05 2742 0.146E-02 0.682E-03
DAV: 21 -0.846756665320E+03 -0.43824E-04 -0.32833E-06 1995 0.461E-03 0.587E-03
DAV: 22 -0.846756688622E+03 -0.23303E-04 -0.23487E-06 1995 0.353E-03 0.260E-03
DAV: 23 -0.846756698278E+03 -0.96552E-05 -0.15593E-06 1986 0.309E-03
1 F= -.84675670E+03 E0= -.84676056E+03 d E =0.115959E-01