iterations/neb0_image01_iter71_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 0.423246596002E+04 0.42325E+04 -0.23864E+05 2892 0.117E+03
DAV: 2 -0.430673288584E+03 -0.46631E+04 -0.45602E+04 3366 0.329E+02
DAV: 3 -0.943539033614E+03 -0.51287E+03 -0.51065E+03 3120 0.117E+02
DAV: 4 -0.955743675276E+03 -0.12205E+02 -0.12160E+02 3192 0.195E+01
DAV: 5 -0.956138634875E+03 -0.39496E+00 -0.39444E+00 3201 0.318E+00 0.813E+01
DAV: 6 -0.848060358986E+03 0.10808E+03 -0.47094E+02 3066 0.347E+01 0.376E+01
DAV: 7 -0.847591094516E+03 0.46926E+00 -0.14398E+01 3543 0.606E+00 0.146E+01
DAV: 8 -0.847253222693E+03 0.33787E+00 -0.95845E-01 3147 0.237E+00 0.593E+00
DAV: 9 -0.847206634399E+03 0.46588E-01 -0.41082E-01 3192 0.150E+00 0.856E-01
DAV: 10 -0.847212979319E+03 -0.63449E-02 -0.69931E-02 3156 0.593E-01 0.587E-01
DAV: 11 -0.847212814330E+03 0.16499E-03 -0.64241E-03 3120 0.208E-01 0.329E-01
DAV: 12 -0.847214321171E+03 -0.15068E-02 -0.70251E-03 3048 0.243E-01 0.117E-01
DAV: 13 -0.847217752037E+03 -0.34309E-02 -0.43342E-03 3201 0.208E-01 0.134E-01
DAV: 14 -0.847221773403E+03 -0.40214E-02 -0.27864E-03 3120 0.137E-01 0.935E-02
DAV: 15 -0.847226719966E+03 -0.49466E-02 -0.12464E-03 3048 0.878E-02 0.364E-02
DAV: 16 -0.847228880713E+03 -0.21607E-02 -0.39905E-04 3156 0.474E-02 0.366E-02
DAV: 17 -0.847229913169E+03 -0.10325E-02 -0.18679E-04 3084 0.328E-02 0.247E-02
DAV: 18 -0.847230657769E+03 -0.74460E-03 -0.27267E-05 2364 0.183E-02 0.134E-02
DAV: 19 -0.847231203967E+03 -0.54620E-03 -0.39258E-05 2688 0.208E-02 0.731E-03
DAV: 20 -0.847231302282E+03 -0.98315E-04 -0.33137E-05 2724 0.148E-02 0.698E-03
DAV: 21 -0.847231333653E+03 -0.31371E-04 -0.35078E-06 2004 0.435E-03 0.599E-03
DAV: 22 -0.847231352771E+03 -0.19117E-04 -0.20180E-06 1995 0.329E-03 0.283E-03
DAV: 23 -0.847231361529E+03 -0.87587E-05 -0.15947E-06 1977 0.305E-03
1 F= -.84723136E+03 E0= -.84723523E+03 d E =0.115958E-01