iterations/neb0_image05_iter76_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 0.422734566132E+04 0.42273E+04 -0.23876E+05 2901 0.117E+03
DAV: 2 -0.428448813318E+03 -0.46558E+04 -0.45595E+04 3357 0.329E+02
DAV: 3 -0.942458075632E+03 -0.51401E+03 -0.51175E+03 3120 0.117E+02
DAV: 4 -0.954789885762E+03 -0.12332E+02 -0.12284E+02 3192 0.196E+01
DAV: 5 -0.955196181996E+03 -0.40630E+00 -0.40576E+00 3201 0.321E+00 0.811E+01
DAV: 6 -0.847205715058E+03 0.10799E+03 -0.46974E+02 3057 0.347E+01 0.375E+01
DAV: 7 -0.846689298003E+03 0.51642E+00 -0.14704E+01 3552 0.630E+00 0.146E+01
DAV: 8 -0.846327642038E+03 0.36166E+00 -0.15008E+00 3363 0.313E+00 0.613E+00
DAV: 9 -0.846235818082E+03 0.91824E-01 -0.61153E-01 3183 0.189E+00 0.111E+00
DAV: 10 -0.846222133189E+03 0.13685E-01 -0.14729E-01 3120 0.830E-01 0.796E-01
DAV: 11 -0.846209009974E+03 0.13123E-01 -0.22686E-02 3156 0.454E-01 0.557E-01
DAV: 12 -0.846208218143E+03 0.79183E-03 -0.21210E-02 4542 0.623E-01 0.918E-01
DAV: 13 -0.846197437197E+03 0.10781E-01 -0.17141E-02 3489 0.297E-01 0.418E-01
DAV: 14 -0.846193826024E+03 0.36112E-02 -0.48640E-03 3129 0.266E-01 0.385E-01
DAV: 15 -0.846188328259E+03 0.54978E-02 -0.25110E-03 3705 0.259E-01 0.430E-01
DAV: 16 -0.846192600322E+03 -0.42721E-02 -0.33696E-03 3273 0.233E-01 0.355E-01
DAV: 17 -0.846195039481E+03 -0.24392E-02 -0.45382E-03 3696 0.295E-01 0.211E-01
DAV: 18 -0.846197716285E+03 -0.26768E-02 -0.37663E-03 3201 0.206E-01 0.161E-01
DAV: 19 -0.846200241305E+03 -0.25250E-02 -0.80477E-04 3030 0.161E-01 0.167E-01
DAV: 20 -0.846204804661E+03 -0.45634E-02 -0.12902E-03 4101 0.284E-01 0.108E-01
DAV: 21 -0.846207986285E+03 -0.31816E-02 -0.25344E-03 3093 0.180E-01 0.113E-01
DAV: 22 -0.846209294546E+03 -0.13083E-02 -0.12412E-03 3120 0.122E-01 0.111E-01
DAV: 23 -0.846210779835E+03 -0.14853E-02 -0.15420E-04 3849 0.139E-01 0.994E-02
DAV: 24 -0.846213470653E+03 -0.26908E-02 -0.62658E-04 4407 0.326E-01 0.106E-01
DAV: 25 -0.846214238004E+03 -0.76735E-03 -0.13888E-03 3147 0.118E-01 0.129E-01
DAV: 26 -0.846214232574E+03 0.54301E-05 -0.46951E-04 3075 0.422E-02 0.145E-01
DAV: 27 -0.846214138538E+03 0.94036E-04 -0.10126E-05 1959 0.114E-02 0.145E-01
DAV: 28 -0.846214002822E+03 0.13572E-03 -0.33005E-06 1968 0.293E-02 0.143E-01
DAV: 29 -0.846211510250E+03 0.24926E-02 -0.18063E-03 4641 0.640E-01 0.171E-01
DAV: 30 -0.846211854407E+03 -0.34416E-03 -0.32083E-03 3111 0.770E-02 0.182E-01
DAV: 31 -0.846211808854E+03 0.45554E-04 -0.62602E-05 3210 0.677E-02 0.193E-01
DAV: 32 -0.846211906529E+03 -0.97675E-04 -0.46810E-05 2616 0.249E-02 0.203E-01
DAV: 33 -0.846212104603E+03 -0.19807E-03 -0.37795E-05 2742 0.740E-02 0.206E-01
DAV: 34 -0.846211375843E+03 0.72876E-03 -0.23050E-04 3876 0.248E-01 0.189E-01
DAV: 35 -0.846211309539E+03 0.66305E-04 -0.51610E-04 3111 0.556E-02 0.185E-01
DAV: 36 -0.846211105760E+03 0.20378E-03 -0.13122E-05 2436 0.822E-02 0.191E-01
DAV: 37 -0.846211173920E+03 -0.68160E-04 -0.25609E-04 3093 0.276E-02 0.194E-01
DAV: 38 -0.846211279767E+03 -0.10585E-03 0.39221E-07 2067 0.372E-02 0.193E-01
DAV: 39 -0.846213175010E+03 -0.18952E-02 0.35251E-04 4650 0.647E-01 0.192E-01
DAV: 40 -0.846217833267E+03 -0.46583E-02 -0.47545E-03 4515 0.811E-01 0.209E-01
DAV: 41 -0.846215966796E+03 0.18665E-02 -0.37120E-03 3138 0.332E-01 0.204E-01
DAV: 42 -0.846213782142E+03 0.21847E-02 -0.18790E-03 4614 0.437E-01 0.192E-01
DAV: 43 -0.846210525095E+03 0.32570E-02 -0.64487E-03 4578 0.104E+00 0.241E-01
DAV: 44 -0.846207832591E+03 0.26925E-02 -0.11330E-02 3291 0.371E-01 0.353E-01
DAV: 45 -0.846210078299E+03 -0.22457E-02 -0.26676E-03 3075 0.180E-01 0.317E-01
DAV: 46 -0.846204390843E+03 0.56875E-02 0.18719E-03 4560 0.335E-01 0.431E-01
DAV: 47 -0.846203885021E+03 0.50582E-03 -0.82242E-04 3147 0.420E-02 0.435E-01
DAV: 48 -0.846205344994E+03 -0.14600E-02 0.25206E-05 2229 0.706E-02 0.407E-01
DAV: 49 -0.846206762287E+03 -0.14173E-02 -0.46702E-05 3318 0.673E-02 0.383E-01
DAV: 50 -0.846202177608E+03 0.45847E-02 0.37255E-04 3705 0.206E-01 0.465E-01
DAV: 51 -0.846200389401E+03 0.17882E-02 -0.22713E-04 3507 0.607E-02 0.478E-01
DAV: 52 -0.846206849403E+03 -0.64600E-02 -0.17750E-03 4326 0.302E-01 0.369E-01
DAV: 53 -0.846206679192E+03 0.17021E-03 -0.37538E-04 3030 0.459E-02 0.379E-01
DAV: 54 -0.846206678468E+03 0.72336E-06 -0.53671E-05 3111 0.136E-02
1 F= -.84620668E+03 E0= -.84623779E+03 d E =0.933404E-01