./iterations/neb0_image02_iter37_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 0.423304544406E+04 0.42330E+04 -0.23865E+05 2892 0.117E+03
DAV: 2 -0.430484107928E+03 -0.46635E+04 -0.45625E+04 3366 0.329E+02
DAV: 3 -0.943349942095E+03 -0.51287E+03 -0.51066E+03 3120 0.117E+02
DAV: 4 -0.955551968758E+03 -0.12202E+02 -0.12157E+02 3183 0.195E+01
DAV: 5 -0.955952667958E+03 -0.40070E+00 -0.40016E+00 3192 0.320E+00 0.813E+01
DAV: 6 -0.847859316240E+03 0.10809E+03 -0.47091E+02 3066 0.347E+01 0.376E+01
DAV: 7 -0.847393361274E+03 0.46595E+00 -0.14423E+01 3543 0.607E+00 0.146E+01
DAV: 8 -0.847056948441E+03 0.33641E+00 -0.96065E-01 3156 0.237E+00 0.593E+00
DAV: 9 -0.847010343098E+03 0.46605E-01 -0.41229E-01 3192 0.153E+00 0.858E-01
DAV: 10 -0.847017288501E+03 -0.69454E-02 -0.73164E-02 3111 0.608E-01 0.597E-01
DAV: 11 -0.847017272829E+03 0.15672E-04 -0.67046E-03 3111 0.207E-01 0.340E-01
DAV: 12 -0.847018683422E+03 -0.14106E-02 -0.69887E-03 3048 0.243E-01 0.118E-01
DAV: 13 -0.847022136034E+03 -0.34526E-02 -0.45320E-03 3201 0.215E-01 0.135E-01
DAV: 14 -0.847026289404E+03 -0.41534E-02 -0.29993E-03 3093 0.144E-01 0.945E-02
DAV: 15 -0.847031059980E+03 -0.47706E-02 -0.12117E-03 3129 0.850E-02 0.363E-02
DAV: 16 -0.847033386699E+03 -0.23267E-02 -0.40278E-04 3111 0.486E-02 0.379E-02
DAV: 17 -0.847034448974E+03 -0.10623E-02 -0.24179E-04 3111 0.375E-02 0.264E-02
DAV: 18 -0.847035142095E+03 -0.69312E-03 -0.32937E-05 2562 0.202E-02 0.138E-02
DAV: 19 -0.847035721350E+03 -0.57925E-03 -0.40000E-05 2697 0.216E-02 0.722E-03
DAV: 20 -0.847035823374E+03 -0.10202E-03 -0.31058E-05 2670 0.140E-02 0.651E-03
DAV: 21 -0.847035862099E+03 -0.38725E-04 -0.31109E-06 1995 0.420E-03 0.569E-03
DAV: 22 -0.847035884516E+03 -0.22417E-04 -0.21627E-06 1995 0.340E-03 0.251E-03
DAV: 23 -0.847035894034E+03 -0.95175E-05 -0.15613E-06 1986 0.314E-03
1 F= -.84703589E+03 E0= -.84703976E+03 d E =0.115958E-01