iterations/neb0_image03_iter81_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 0.423666277312E+04 0.42367E+04 -0.23868E+05 2892 0.117E+03
DAV: 2 -0.431415174047E+03 -0.46681E+04 -0.45677E+04 3372 0.329E+02
DAV: 3 -0.943272397480E+03 -0.51186E+03 -0.50966E+03 3120 0.117E+02
DAV: 4 -0.955423844927E+03 -0.12151E+02 -0.12106E+02 3183 0.195E+01
DAV: 5 -0.955823085298E+03 -0.39924E+00 -0.39873E+00 3210 0.319E+00 0.813E+01
DAV: 6 -0.847844688627E+03 0.10798E+03 -0.47021E+02 3057 0.347E+01 0.376E+01
DAV: 7 -0.847378920751E+03 0.46577E+00 -0.14433E+01 3534 0.610E+00 0.146E+01
DAV: 8 -0.847043501475E+03 0.33542E+00 -0.96532E-01 3174 0.237E+00 0.593E+00
DAV: 9 -0.846996112356E+03 0.47389E-01 -0.40660E-01 3192 0.151E+00 0.854E-01
DAV: 10 -0.847002795218E+03 -0.66829E-02 -0.73589E-02 3120 0.610E-01 0.597E-01
DAV: 11 -0.847002847616E+03 -0.52398E-04 -0.67680E-03 3111 0.210E-01 0.340E-01
DAV: 12 -0.847004350825E+03 -0.15032E-02 -0.68989E-03 3057 0.240E-01 0.118E-01
DAV: 13 -0.847008153838E+03 -0.38030E-02 -0.45362E-03 3255 0.213E-01 0.135E-01
DAV: 14 -0.847012570697E+03 -0.44169E-02 -0.29884E-03 3084 0.143E-01 0.936E-02
DAV: 15 -0.847017147523E+03 -0.45768E-02 -0.10842E-03 3147 0.804E-02 0.335E-02
DAV: 16 -0.847019626258E+03 -0.24787E-02 -0.43304E-04 3102 0.485E-02 0.365E-02
DAV: 17 -0.847020738747E+03 -0.11125E-02 -0.21438E-04 3102 0.363E-02 0.256E-02
DAV: 18 -0.847021439510E+03 -0.70076E-03 -0.31000E-05 2427 0.196E-02 0.138E-02
DAV: 19 -0.847021999868E+03 -0.56036E-03 -0.42280E-05 2715 0.215E-02 0.678E-03
DAV: 20 -0.847022114064E+03 -0.11420E-03 -0.29785E-05 2607 0.142E-02 0.665E-03
DAV: 21 -0.847022152087E+03 -0.38023E-04 -0.37317E-06 2004 0.455E-03 0.587E-03
DAV: 22 -0.847022170479E+03 -0.18392E-04 -0.19719E-06 2013 0.315E-03 0.286E-03
DAV: 23 -0.847022179043E+03 -0.85637E-05 -0.16847E-06 1986 0.304E-03
1 F= -.84702218E+03 E0= -.84702604E+03 d E =0.115959E-01