iterations/neb0_image07_iter74_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 0.423807224044E+04 0.42381E+04 -0.23864E+05 2892 0.117E+03
DAV: 2 -0.428994386772E+03 -0.46671E+04 -0.45692E+04 3375 0.329E+02
DAV: 3 -0.942795415802E+03 -0.51380E+03 -0.51161E+03 3120 0.117E+02
DAV: 4 -0.955023274842E+03 -0.12228E+02 -0.12183E+02 3183 0.195E+01
DAV: 5 -0.955423764228E+03 -0.40049E+00 -0.39993E+00 3174 0.320E+00 0.812E+01
DAV: 6 -0.847525180562E+03 0.10790E+03 -0.47096E+02 3102 0.348E+01 0.376E+01
DAV: 7 -0.846839804507E+03 0.68538E+00 -0.14892E+01 3525 0.658E+00 0.148E+01
DAV: 8 -0.846572804020E+03 0.26700E+00 -0.24022E+00 3156 0.334E+00 0.594E+00
DAV: 9 -0.846456491630E+03 0.11631E+00 -0.65324E-01 3147 0.184E+00 0.144E+00
DAV: 10 -0.846483554979E+03 -0.27063E-01 -0.23403E-01 3858 0.161E+00 0.168E+00
DAV: 11 -0.846435233278E+03 0.48322E-01 -0.84636E-02 3633 0.934E-01 0.150E+00
DAV: 12 -0.846415696620E+03 0.19537E-01 -0.10454E-01 3363 0.709E-01 0.896E-01
DAV: 13 -0.846412201379E+03 0.34952E-02 -0.37574E-02 3174 0.518E-01 0.124E+00
DAV: 14 -0.846416134843E+03 -0.39335E-02 -0.13351E-02 4074 0.921E-01 0.953E-01
DAV: 15 -0.846410697149E+03 0.54377E-02 -0.27301E-02 3084 0.324E-01 0.854E-01
DAV: 16 -0.846408793164E+03 0.19040E-02 -0.60094E-03 3084 0.178E-01 0.788E-01
DAV: 17 -0.846399823264E+03 0.89699E-02 -0.70732E-03 4263 0.293E-01 0.646E-01
DAV: 18 -0.846396043783E+03 0.37795E-02 -0.18844E-02 3723 0.270E-01 0.251E-01
DAV: 19 -0.846397434824E+03 -0.13910E-02 -0.35336E-03 3066 0.103E-01 0.233E-01
DAV: 20 -0.846398487501E+03 -0.10527E-02 -0.76356E-04 3021 0.663E-02 0.249E-01
DAV: 21 -0.846401259414E+03 -0.27719E-02 -0.20945E-03 3534 0.167E-01 0.158E-01
DAV: 22 -0.846403773994E+03 -0.25146E-02 -0.16716E-03 3111 0.960E-02 0.203E-01
DAV: 23 -0.846404847608E+03 -0.10736E-02 -0.12592E-03 3417 0.573E-02 0.607E-02
DAV: 24 -0.846406944103E+03 -0.20965E-02 -0.11861E-03 3912 0.743E-02 0.176E-01
DAV: 25 -0.846407744899E+03 -0.80080E-03 -0.60541E-04 3129 0.451E-02 0.460E-02
DAV: 26 -0.846408286560E+03 -0.54166E-03 -0.16666E-04 3093 0.237E-02 0.242E-02
DAV: 27 -0.846408599121E+03 -0.31256E-03 -0.42900E-05 2517 0.158E-02 0.420E-02
DAV: 28 -0.846408810697E+03 -0.21158E-03 -0.52081E-05 2112 0.199E-02 0.134E-02
DAV: 29 -0.846408981587E+03 -0.17089E-03 -0.31322E-05 2427 0.170E-02 0.768E-03
DAV: 30 -0.846409006107E+03 -0.24520E-04 -0.12189E-05 2013 0.794E-03 0.733E-03
DAV: 31 -0.846409027321E+03 -0.21214E-04 -0.29091E-06 1959 0.364E-03 0.664E-03
DAV: 32 -0.846409048296E+03 -0.20975E-04 -0.49652E-06 1968 0.504E-03 0.607E-03
DAV: 33 -0.846409056688E+03 -0.83917E-05 -0.21546E-06 1986 0.349E-03
1 F= -.84640906E+03 E0= -.84645671E+03 d E =0.142947E+00