./iterations/neb0_image03_iter69_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 0.423638777708E+04 0.42364E+04 -0.23867E+05 2892 0.117E+03
DAV: 2 -0.431311655054E+03 -0.46677E+04 -0.45681E+04 3372 0.329E+02
DAV: 3 -0.943194636660E+03 -0.51188E+03 -0.50969E+03 3120 0.117E+02
DAV: 4 -0.955353035196E+03 -0.12158E+02 -0.12113E+02 3183 0.195E+01
DAV: 5 -0.955751968765E+03 -0.39893E+00 -0.39840E+00 3201 0.319E+00 0.813E+01
DAV: 6 -0.847758485884E+03 0.10799E+03 -0.47023E+02 3057 0.347E+01 0.376E+01
DAV: 7 -0.847298344103E+03 0.46014E+00 -0.14483E+01 3543 0.610E+00 0.146E+01
DAV: 8 -0.846963124528E+03 0.33522E+00 -0.97133E-01 3165 0.237E+00 0.593E+00
DAV: 9 -0.846916415039E+03 0.46709E-01 -0.40840E-01 3183 0.152E+00 0.854E-01
DAV: 10 -0.846923536236E+03 -0.71212E-02 -0.74703E-02 3138 0.612E-01 0.603E-01
DAV: 11 -0.846923677530E+03 -0.14129E-03 -0.67821E-03 3120 0.208E-01 0.346E-01
DAV: 12 -0.846925346675E+03 -0.16691E-02 -0.69674E-03 3075 0.242E-01 0.119E-01
DAV: 13 -0.846929154178E+03 -0.38075E-02 -0.45944E-03 3255 0.215E-01 0.136E-01
DAV: 14 -0.846933579525E+03 -0.44253E-02 -0.29875E-03 3084 0.143E-01 0.951E-02
DAV: 15 -0.846938228599E+03 -0.46491E-02 -0.11136E-03 3183 0.797E-02 0.341E-02
DAV: 16 -0.846940776045E+03 -0.25474E-02 -0.44562E-04 3102 0.493E-02 0.379E-02
DAV: 17 -0.846941854399E+03 -0.10784E-02 -0.23409E-04 3102 0.381E-02 0.264E-02
DAV: 18 -0.846942532946E+03 -0.67855E-03 -0.32801E-05 2553 0.198E-02 0.144E-02
DAV: 19 -0.846943120488E+03 -0.58754E-03 -0.42303E-05 2715 0.221E-02 0.700E-03
DAV: 20 -0.846943239349E+03 -0.11886E-03 -0.32357E-05 2724 0.147E-02 0.687E-03
DAV: 21 -0.846943278990E+03 -0.39641E-04 -0.35316E-06 2004 0.454E-03 0.601E-03
DAV: 22 -0.846943299470E+03 -0.20480E-04 -0.20336E-06 1986 0.321E-03 0.285E-03
DAV: 23 -0.846943309431E+03 -0.99606E-05 -0.16410E-06 1995 0.310E-03
1 F= -.84694331E+03 E0= -.84694717E+03 d E =0.115959E-01