iterations/neb0_image05_iter32_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 0.423874547011E+04 0.42387E+04 -0.23860E+05 2892 0.117E+03
DAV: 2 -0.426279241351E+03 -0.46650E+04 -0.45700E+04 3360 0.329E+02
DAV: 3 -0.941317243685E+03 -0.51504E+03 -0.51276E+03 3120 0.118E+02
DAV: 4 -0.953664926905E+03 -0.12348E+02 -0.12301E+02 3183 0.196E+01
DAV: 5 -0.954070362317E+03 -0.40544E+00 -0.40487E+00 3192 0.321E+00 0.811E+01
DAV: 6 -0.845912576792E+03 0.10816E+03 -0.47044E+02 3057 0.347E+01 0.375E+01
DAV: 7 -0.845463102552E+03 0.44947E+00 -0.14579E+01 3543 0.608E+00 0.146E+01
DAV: 8 -0.845118161725E+03 0.34494E+00 -0.96953E-01 3156 0.237E+00 0.595E+00
DAV: 9 -0.845051516968E+03 0.66645E-01 -0.42737E-01 3192 0.150E+00 0.863E-01
DAV: 10 -0.845047669332E+03 0.38476E-02 -0.66961E-02 3111 0.588E-01 0.574E-01
DAV: 11 -0.845041543575E+03 0.61258E-02 -0.70568E-03 3147 0.230E-01 0.315E-01
DAV: 12 -0.845035528016E+03 0.60156E-02 -0.68464E-03 3129 0.273E-01 0.125E-01
DAV: 13 -0.845034751358E+03 0.77666E-03 -0.55115E-03 3066 0.274E-01 0.152E-01
DAV: 14 -0.845036541631E+03 -0.17903E-02 -0.44317E-03 3084 0.221E-01 0.159E-01
DAV: 15 -0.845036702365E+03 -0.16073E-03 -0.14408E-03 3057 0.753E-02 0.154E-01
DAV: 16 -0.845036905507E+03 -0.20314E-03 -0.17546E-04 3057 0.274E-02 0.139E-01
DAV: 17 -0.845042064156E+03 -0.51586E-02 -0.46711E-03 3021 0.128E-01 0.191E-01
DAV: 18 -0.845045179839E+03 -0.31157E-02 -0.16713E-03 3417 0.114E-01 0.243E-01
DAV: 19 -0.845045999786E+03 -0.81995E-03 -0.40453E-04 3174 0.782E-02 0.232E-01
DAV: 20 -0.845046836517E+03 -0.83673E-03 -0.36531E-04 3318 0.810E-02 0.248E-01
DAV: 21 -0.845046813984E+03 0.22533E-04 -0.25604E-04 3093 0.280E-02 0.268E-01
DAV: 22 -0.845047277016E+03 -0.46303E-03 -0.15873E-05 2193 0.284E-02 0.274E-01
DAV: 23 -0.845050437997E+03 -0.31610E-02 -0.22831E-03 4200 0.176E-01 0.408E-01
DAV: 24 -0.845050465917E+03 -0.27920E-04 -0.75406E-04 3156 0.461E-02 0.431E-01
DAV: 25 -0.845050691471E+03 -0.22555E-03 -0.37099E-05 2841 0.110E-02 0.452E-01
DAV: 26 -0.845050639953E+03 0.51518E-04 -0.26357E-06 2013 0.371E-03 0.448E-01
DAV: 27 -0.845051483791E+03 -0.84384E-03 -0.31825E-04 3030 0.352E-02 0.524E-01
DAV: 28 -0.845056753276E+03 -0.52695E-02 -0.52868E-03 3120 0.194E-01 0.814E-01
DAV: 29 -0.845060222411E+03 -0.34691E-02 -0.31547E-03 3129 0.120E-01 0.100E+00
DAV: 30 -0.845063692614E+03 -0.34702E-02 -0.12681E-03 3102 0.794E-02 0.115E+00
DAV: 31 -0.845062056490E+03 0.16361E-02 -0.22905E-04 3669 0.410E-02 0.110E+00
DAV: 32 -0.845058894177E+03 0.31623E-02 -0.11497E-03 3138 0.902E-02 0.968E-01
DAV: 33 -0.845051976954E+03 0.69172E-02 -0.93834E-03 3084 0.243E-01 0.572E-01
DAV: 34 -0.845050090707E+03 0.18862E-02 -0.46444E-03 3075 0.150E-01 0.331E-01
DAV: 35 -0.845048801792E+03 0.12889E-02 -0.20563E-03 3435 0.127E-01 0.165E-01
DAV: 36 -0.845048444699E+03 0.35709E-03 -0.63239E-04 3390 0.877E-02 0.136E-01
DAV: 37 -0.845048117689E+03 0.32701E-03 -0.49023E-04 3120 0.696E-02 0.122E-01
DAV: 38 -0.845048044574E+03 0.73116E-04 -0.12147E-04 3120 0.237E-02 0.123E-01
DAV: 39 -0.845048292150E+03 -0.24758E-03 -0.65703E-05 2940 0.394E-02 0.120E-01
DAV: 40 -0.845048729361E+03 -0.43721E-03 -0.48335E-04 3174 0.663E-02 0.156E-01
DAV: 41 -0.845048824186E+03 -0.94824E-04 -0.10545E-04 3039 0.421E-02 0.121E-01
DAV: 42 -0.845049416851E+03 -0.59267E-03 -0.45792E-04 4524 0.117E-01 0.124E-01
DAV: 43 -0.845049448494E+03 -0.31643E-04 -0.30927E-04 3057 0.253E-02 0.140E-01
DAV: 44 -0.845049516650E+03 -0.68156E-04 -0.65976E-06 2094 0.104E-02 0.145E-01
DAV: 45 -0.845049580001E+03 -0.63351E-04 -0.12997E-05 2193 0.117E-02 0.150E-01
DAV: 46 -0.845049580800E+03 -0.79865E-06 -0.42373E-06 1752 0.377E-03
1 F= -.84504958E+03 E0= -.84505375E+03 d E =0.125094E-01