iterations/neb0_image02_iter84_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 0.423505523396E+04 0.42351E+04 -0.23866E+05 2892 0.117E+03
DAV: 2 -0.430308254899E+03 -0.46654E+04 -0.45635E+04 3357 0.329E+02
DAV: 3 -0.943386543842E+03 -0.51308E+03 -0.51086E+03 3120 0.117E+02
DAV: 4 -0.955597862865E+03 -0.12211E+02 -0.12166E+02 3183 0.195E+01
DAV: 5 -0.955998561870E+03 -0.40070E+00 -0.40015E+00 3183 0.320E+00 0.813E+01
DAV: 6 -0.847988709494E+03 0.10801E+03 -0.47044E+02 3057 0.347E+01 0.376E+01
DAV: 7 -0.847518338774E+03 0.47037E+00 -0.14390E+01 3534 0.607E+00 0.146E+01
DAV: 8 -0.847181028473E+03 0.33731E+00 -0.95637E-01 3156 0.235E+00 0.593E+00
DAV: 9 -0.847134463436E+03 0.46565E-01 -0.40808E-01 3192 0.151E+00 0.856E-01
DAV: 10 -0.847141007714E+03 -0.65443E-02 -0.71401E-02 3102 0.598E-01 0.591E-01
DAV: 11 -0.847140943230E+03 0.64484E-04 -0.65834E-03 3129 0.207E-01 0.335E-01
DAV: 12 -0.847142507875E+03 -0.15646E-02 -0.70774E-03 3048 0.240E-01 0.118E-01
DAV: 13 -0.847146120506E+03 -0.36126E-02 -0.43562E-03 3192 0.208E-01 0.135E-01
DAV: 14 -0.847150349978E+03 -0.42295E-02 -0.28875E-03 3102 0.141E-01 0.937E-02
DAV: 15 -0.847155288402E+03 -0.49384E-02 -0.12314E-03 3111 0.873E-02 0.357E-02
DAV: 16 -0.847157508434E+03 -0.22200E-02 -0.39891E-04 3138 0.473E-02 0.366E-02
DAV: 17 -0.847158550757E+03 -0.10423E-02 -0.18773E-04 3093 0.333E-02 0.247E-02
DAV: 18 -0.847159314529E+03 -0.76377E-03 -0.29217E-05 2418 0.187E-02 0.129E-02
DAV: 19 -0.847159852013E+03 -0.53748E-03 -0.36828E-05 2661 0.204E-02 0.721E-03
DAV: 20 -0.847159959460E+03 -0.10745E-03 -0.32362E-05 2688 0.148E-02 0.678E-03
DAV: 21 -0.847159992525E+03 -0.33064E-04 -0.36776E-06 2013 0.447E-03 0.580E-03
DAV: 22 -0.847160012368E+03 -0.19844E-04 -0.20628E-06 1986 0.336E-03 0.262E-03
DAV: 23 -0.847160020869E+03 -0.85004E-05 -0.14814E-06 1995 0.305E-03
1 F= -.84716002E+03 E0= -.84716389E+03 d E =0.115959E-01