iterations/neb0_image02_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 0.423445516617E+04 0.42345E+04 -0.23866E+05 2892 0.117E+03
DAV: 2 -0.430534291694E+03 -0.46650E+04 -0.45632E+04 3366 0.329E+02
DAV: 3 -0.943404784596E+03 -0.51287E+03 -0.51066E+03 3120 0.117E+02
DAV: 4 -0.955591606434E+03 -0.12187E+02 -0.12142E+02 3183 0.195E+01
DAV: 5 -0.955992021502E+03 -0.40042E+00 -0.39988E+00 3201 0.320E+00 0.813E+01
DAV: 6 -0.847967032468E+03 0.10802E+03 -0.47051E+02 3057 0.347E+01 0.376E+01
DAV: 7 -0.847497572735E+03 0.46946E+00 -0.14393E+01 3534 0.608E+00 0.146E+01
DAV: 8 -0.847161418331E+03 0.33615E+00 -0.95813E-01 3165 0.236E+00 0.593E+00
DAV: 9 -0.847114825026E+03 0.46593E-01 -0.40792E-01 3192 0.151E+00 0.855E-01
DAV: 10 -0.847121476252E+03 -0.66512E-02 -0.71706E-02 3102 0.602E-01 0.592E-01
DAV: 11 -0.847121494096E+03 -0.17844E-04 -0.66911E-03 3120 0.210E-01 0.334E-01
DAV: 12 -0.847123064517E+03 -0.15704E-02 -0.69240E-03 3039 0.240E-01 0.118E-01
DAV: 13 -0.847126704542E+03 -0.36400E-02 -0.43986E-03 3219 0.209E-01 0.134E-01
DAV: 14 -0.847130976170E+03 -0.42716E-02 -0.28846E-03 3111 0.141E-01 0.930E-02
DAV: 15 -0.847135775907E+03 -0.47997E-02 -0.11606E-03 3111 0.842E-02 0.343E-02
DAV: 16 -0.847138119998E+03 -0.23441E-02 -0.41410E-04 3120 0.476E-02 0.362E-02
DAV: 17 -0.847139217163E+03 -0.10972E-02 -0.19864E-04 3093 0.346E-02 0.249E-02
DAV: 18 -0.847139931023E+03 -0.71386E-03 -0.29546E-05 2445 0.193E-02 0.132E-02
DAV: 19 -0.847140464336E+03 -0.53331E-03 -0.39177E-05 2697 0.210E-02 0.672E-03
DAV: 20 -0.847140567681E+03 -0.10335E-03 -0.29308E-05 2598 0.140E-02 0.659E-03
DAV: 21 -0.847140603377E+03 -0.35696E-04 -0.34977E-06 1995 0.440E-03 0.574E-03
DAV: 22 -0.847140622836E+03 -0.19459E-04 -0.20942E-06 1995 0.336E-03 0.259E-03
DAV: 23 -0.847140630875E+03 -0.80393E-05 -0.16158E-06 1986 0.308E-03
1 F= -.84714063E+03 E0= -.84714450E+03 d E =0.115958E-01