iterations/neb0_image08_iter53_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 0.423713681420E+04 0.42371E+04 -0.23864E+05 2892 0.117E+03
DAV: 2 -0.428153503123E+03 -0.46653E+04 -0.45662E+04 3360 0.329E+02
DAV: 3 -0.942899811901E+03 -0.51475E+03 -0.51256E+03 3120 0.118E+02
DAV: 4 -0.955168036170E+03 -0.12268E+02 -0.12222E+02 3183 0.196E+01
DAV: 5 -0.955570917813E+03 -0.40288E+00 -0.40232E+00 3183 0.321E+00 0.813E+01
DAV: 6 -0.847581543475E+03 0.10799E+03 -0.47135E+02 3093 0.348E+01 0.376E+01
DAV: 7 -0.846959444435E+03 0.62210E+00 -0.14811E+01 3516 0.641E+00 0.148E+01
DAV: 8 -0.846655358904E+03 0.30409E+00 -0.20010E+00 3174 0.360E+00 0.607E+00
DAV: 9 -0.846575937921E+03 0.79421E-01 -0.83802E-01 3516 0.229E+00 0.152E+00
DAV: 10 -0.846537746106E+03 0.38192E-01 -0.16205E-01 3309 0.989E-01 0.135E+00
DAV: 11 -0.846506626647E+03 0.31119E-01 -0.65861E-02 3390 0.863E-01 0.110E+00
DAV: 12 -0.846491311263E+03 0.15315E-01 -0.11017E-01 3858 0.851E-01 0.929E-01
DAV: 13 -0.846487848544E+03 0.34627E-02 -0.53808E-02 3552 0.501E-01 0.578E-01
DAV: 14 -0.846486090756E+03 0.17578E-02 -0.99158E-02 3390 0.678E-01 0.889E-01
DAV: 15 -0.846476516777E+03 0.95740E-02 -0.24330E-02 3462 0.324E-01 0.344E-01
DAV: 16 -0.846477325114E+03 -0.80834E-03 -0.22298E-02 3237 0.339E-01 0.431E-01
DAV: 17 -0.846475077112E+03 0.22480E-02 -0.87985E-03 3111 0.204E-01 0.239E-01
DAV: 18 -0.846475975421E+03 -0.89831E-03 -0.30856E-03 3165 0.147E-01 0.205E-01
DAV: 19 -0.846477911867E+03 -0.19364E-02 -0.26017E-03 3309 0.148E-01 0.111E-01
DAV: 20 -0.846481498817E+03 -0.35869E-02 -0.23675E-03 3057 0.124E-01 0.121E-01
DAV: 21 -0.846483681446E+03 -0.21826E-02 -0.73146E-04 3111 0.648E-02 0.983E-02
DAV: 22 -0.846484814366E+03 -0.11329E-02 -0.19368E-04 3111 0.304E-02 0.587E-02
DAV: 23 -0.846486601637E+03 -0.17873E-02 -0.18122E-04 3030 0.329E-02 0.266E-02
DAV: 24 -0.846487555963E+03 -0.95433E-03 -0.84914E-05 3030 0.234E-02 0.181E-02
DAV: 25 -0.846488003628E+03 -0.44767E-03 -0.37632E-05 2256 0.162E-02 0.175E-02
DAV: 26 -0.846488289785E+03 -0.28616E-03 -0.21639E-05 2022 0.133E-02 0.166E-02
DAV: 27 -0.846488389339E+03 -0.99554E-04 -0.18418E-05 1977 0.125E-02 0.679E-03
DAV: 28 -0.846488433602E+03 -0.44263E-04 -0.71304E-06 1995 0.831E-03 0.396E-03
DAV: 29 -0.846488469449E+03 -0.35848E-04 -0.48105E-06 1959 0.544E-03 0.354E-03
DAV: 30 -0.846488479072E+03 -0.96223E-05 -0.13404E-06 1995 0.264E-03
1 F= -.84648848E+03 E0= -.84653786E+03 d E =0.148145E+00