iterations/neb0_image01_iter33_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 0.423094274598E+04 0.42309E+04 -0.23863E+05 2892 0.117E+03
DAV: 2 -0.430778584287E+03 -0.46617E+04 -0.45586E+04 3360 0.329E+02
DAV: 3 -0.943462478189E+03 -0.51268E+03 -0.51048E+03 3120 0.117E+02
DAV: 4 -0.955673407659E+03 -0.12211E+02 -0.12165E+02 3183 0.195E+01
DAV: 5 -0.956074721732E+03 -0.40131E+00 -0.40076E+00 3192 0.320E+00 0.812E+01
DAV: 6 -0.848019709591E+03 0.10806E+03 -0.47109E+02 3066 0.347E+01 0.376E+01
DAV: 7 -0.847557571010E+03 0.46214E+00 -0.14383E+01 3543 0.606E+00 0.146E+01
DAV: 8 -0.847221345519E+03 0.33623E+00 -0.96049E-01 3174 0.237E+00 0.593E+00
DAV: 9 -0.847176575401E+03 0.44770E-01 -0.41219E-01 3192 0.151E+00 0.858E-01
DAV: 10 -0.847183246944E+03 -0.66715E-02 -0.70728E-02 3129 0.596E-01 0.593E-01
DAV: 11 -0.847183143201E+03 0.10374E-03 -0.64603E-03 3120 0.207E-01 0.334E-01
DAV: 12 -0.847184613651E+03 -0.14705E-02 -0.69960E-03 3066 0.245E-01 0.116E-01
DAV: 13 -0.847187993407E+03 -0.33798E-02 -0.44030E-03 3192 0.212E-01 0.134E-01
DAV: 14 -0.847191890358E+03 -0.38970E-02 -0.27862E-03 3138 0.137E-01 0.939E-02
DAV: 15 -0.847196789478E+03 -0.48991E-02 -0.12728E-03 3075 0.880E-02 0.380E-02
DAV: 16 -0.847198942906E+03 -0.21534E-02 -0.39258E-04 3147 0.483E-02 0.374E-02
DAV: 17 -0.847199972859E+03 -0.10300E-02 -0.21979E-04 3111 0.350E-02 0.261E-02
DAV: 18 -0.847200675286E+03 -0.70243E-03 -0.28601E-05 2409 0.191E-02 0.137E-02
DAV: 19 -0.847201243441E+03 -0.56815E-03 -0.42909E-05 2724 0.218E-02 0.733E-03
DAV: 20 -0.847201330806E+03 -0.87365E-04 -0.30938E-05 2643 0.138E-02 0.669E-03
DAV: 21 -0.847201366009E+03 -0.35203E-04 -0.31884E-06 2004 0.410E-03 0.573E-03
DAV: 22 -0.847201388007E+03 -0.21998E-04 -0.21747E-06 1995 0.343E-03 0.258E-03
DAV: 23 -0.847201397485E+03 -0.94776E-05 -0.16484E-06 1986 0.324E-03
1 F= -.84720140E+03 E0= -.84720526E+03 d E =0.115958E-01