./iterations/neb0_image01_iter12_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 0.422938404734E+04 0.42294E+04 -0.23862E+05 2892 0.117E+03
DAV: 2 -0.430893753876E+03 -0.46603E+04 -0.45570E+04 3360 0.329E+02
DAV: 3 -0.943435876833E+03 -0.51254E+03 -0.51034E+03 3120 0.117E+02
DAV: 4 -0.955642810694E+03 -0.12207E+02 -0.12162E+02 3174 0.195E+01
DAV: 5 -0.956045300732E+03 -0.40249E+00 -0.40196E+00 3210 0.320E+00 0.812E+01
DAV: 6 -0.847876901097E+03 0.10817E+03 -0.47166E+02 3057 0.347E+01 0.376E+01
DAV: 7 -0.847411817035E+03 0.46508E+00 -0.14382E+01 3552 0.606E+00 0.146E+01
DAV: 8 -0.847078410945E+03 0.33341E+00 -0.96336E-01 3156 0.237E+00 0.593E+00
DAV: 9 -0.847035728347E+03 0.42683E-01 -0.41192E-01 3192 0.149E+00 0.857E-01
DAV: 10 -0.847042378614E+03 -0.66503E-02 -0.68635E-02 3120 0.584E-01 0.588E-01
DAV: 11 -0.847042307975E+03 0.70639E-04 -0.64032E-03 3129 0.208E-01 0.329E-01
DAV: 12 -0.847043755559E+03 -0.14476E-02 -0.69033E-03 3057 0.244E-01 0.115E-01
DAV: 13 -0.847046897233E+03 -0.31417E-02 -0.41756E-03 3174 0.205E-01 0.133E-01
DAV: 14 -0.847050608800E+03 -0.37116E-02 -0.26146E-03 3093 0.133E-01 0.925E-02
DAV: 15 -0.847055418230E+03 -0.48094E-02 -0.11772E-03 3048 0.885E-02 0.361E-02
DAV: 16 -0.847057551725E+03 -0.21335E-02 -0.42193E-04 3120 0.476E-02 0.364E-02
DAV: 17 -0.847058546238E+03 -0.99451E-03 -0.16854E-04 3084 0.315E-02 0.238E-02
DAV: 18 -0.847059278278E+03 -0.73204E-03 -0.26403E-05 2310 0.176E-02 0.129E-02
DAV: 19 -0.847059810717E+03 -0.53244E-03 -0.36875E-05 2634 0.202E-02 0.733E-03
DAV: 20 -0.847059911682E+03 -0.10096E-03 -0.33087E-05 2724 0.150E-02 0.679E-03
DAV: 21 -0.847059942156E+03 -0.30475E-04 -0.36957E-06 2004 0.456E-03 0.602E-03
DAV: 22 -0.847059959639E+03 -0.17483E-04 -0.18534E-06 1995 0.320E-03 0.309E-03
DAV: 23 -0.847059968651E+03 -0.90120E-05 -0.16640E-06 1977 0.308E-03
1 F= -.84705997E+03 E0= -.84706383E+03 d E =0.115958E-01