iterations/neb0_image02_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 0.423328531093E+04 0.42333E+04 -0.23865E+05 2892 0.117E+03
DAV: 2 -0.430515279497E+03 -0.46638E+04 -0.45628E+04 3366 0.329E+02
DAV: 3 -0.943363563911E+03 -0.51285E+03 -0.51064E+03 3120 0.117E+02
DAV: 4 -0.955561001881E+03 -0.12197E+02 -0.12152E+02 3183 0.195E+01
DAV: 5 -0.955961527434E+03 -0.40053E+00 -0.39998E+00 3192 0.320E+00 0.812E+01
DAV: 6 -0.847882308667E+03 0.10808E+03 -0.47083E+02 3066 0.347E+01 0.376E+01
DAV: 7 -0.847418861289E+03 0.46345E+00 -0.14427E+01 3534 0.608E+00 0.146E+01
DAV: 8 -0.847085996422E+03 0.33286E+00 -0.96080E-01 3165 0.236E+00 0.593E+00
DAV: 9 -0.847040950856E+03 0.45046E-01 -0.40752E-01 3192 0.151E+00 0.855E-01
DAV: 10 -0.847048123973E+03 -0.71731E-02 -0.72851E-02 3111 0.605E-01 0.594E-01
DAV: 11 -0.847048294248E+03 -0.17027E-03 -0.66901E-03 3120 0.208E-01 0.339E-01
DAV: 12 -0.847049943633E+03 -0.16494E-02 -0.69669E-03 3039 0.240E-01 0.119E-01
DAV: 13 -0.847053478170E+03 -0.35345E-02 -0.43784E-03 3264 0.210E-01 0.135E-01
DAV: 14 -0.847057641261E+03 -0.41631E-02 -0.29239E-03 3093 0.143E-01 0.943E-02
DAV: 15 -0.847062295200E+03 -0.46539E-02 -0.11222E-03 3174 0.826E-02 0.339E-02
DAV: 16 -0.847064753150E+03 -0.24580E-02 -0.43524E-04 3102 0.482E-02 0.368E-02
DAV: 17 -0.847065839084E+03 -0.10859E-02 -0.21100E-04 3093 0.361E-02 0.253E-02
DAV: 18 -0.847066517246E+03 -0.67816E-03 -0.30293E-05 2418 0.193E-02 0.137E-02
DAV: 19 -0.847067081860E+03 -0.56461E-03 -0.41168E-05 2688 0.217E-02 0.689E-03
DAV: 20 -0.847067186584E+03 -0.10472E-03 -0.30963E-05 2679 0.142E-02 0.664E-03
DAV: 21 -0.847067225499E+03 -0.38915E-04 -0.33249E-06 1995 0.446E-03 0.583E-03
DAV: 22 -0.847067245895E+03 -0.20396E-04 -0.21096E-06 1995 0.339E-03 0.269E-03
DAV: 23 -0.847067254479E+03 -0.85847E-05 -0.16394E-06 1986 0.309E-03
1 F= -.84706725E+03 E0= -.84707112E+03 d E =0.115958E-01