iterations/neb0_image01_iter74_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 0.423241454517E+04 0.42324E+04 -0.23864E+05 2892 0.117E+03
DAV: 2 -0.430629916114E+03 -0.46630E+04 -0.45602E+04 3366 0.329E+02
DAV: 3 -0.943514200419E+03 -0.51288E+03 -0.51066E+03 3120 0.117E+02
DAV: 4 -0.955720635143E+03 -0.12206E+02 -0.12162E+02 3192 0.195E+01
DAV: 5 -0.956115617255E+03 -0.39498E+00 -0.39446E+00 3201 0.318E+00 0.813E+01
DAV: 6 -0.848060569042E+03 0.10806E+03 -0.47088E+02 3066 0.347E+01 0.376E+01
DAV: 7 -0.847593691136E+03 0.46688E+00 -0.14400E+01 3543 0.606E+00 0.146E+01
DAV: 8 -0.847255466951E+03 0.33822E+00 -0.95904E-01 3147 0.236E+00 0.593E+00
DAV: 9 -0.847208694759E+03 0.46772E-01 -0.41092E-01 3192 0.150E+00 0.856E-01
DAV: 10 -0.847215080214E+03 -0.63855E-02 -0.70182E-02 3147 0.594E-01 0.588E-01
DAV: 11 -0.847214919747E+03 0.16047E-03 -0.64533E-03 3120 0.207E-01 0.331E-01
DAV: 12 -0.847216421161E+03 -0.15014E-02 -0.70590E-03 3057 0.243E-01 0.117E-01
DAV: 13 -0.847219838040E+03 -0.34169E-02 -0.43592E-03 3210 0.209E-01 0.135E-01
DAV: 14 -0.847223864157E+03 -0.40261E-02 -0.27996E-03 3102 0.138E-01 0.938E-02
DAV: 15 -0.847228785904E+03 -0.49217E-02 -0.12192E-03 3048 0.868E-02 0.359E-02
DAV: 16 -0.847231002487E+03 -0.22166E-02 -0.40794E-04 3138 0.476E-02 0.367E-02
DAV: 17 -0.847232052139E+03 -0.10497E-02 -0.18944E-04 3084 0.332E-02 0.248E-02
DAV: 18 -0.847232783523E+03 -0.73138E-03 -0.27454E-05 2355 0.183E-02 0.133E-02
DAV: 19 -0.847233338319E+03 -0.55480E-03 -0.40042E-05 2688 0.208E-02 0.724E-03
DAV: 20 -0.847233434287E+03 -0.95968E-04 -0.31986E-05 2679 0.144E-02 0.679E-03
DAV: 21 -0.847233467051E+03 -0.32764E-04 -0.33699E-06 2004 0.429E-03 0.591E-03
DAV: 22 -0.847233486745E+03 -0.19694E-04 -0.20303E-06 1995 0.335E-03 0.276E-03
DAV: 23 -0.847233495094E+03 -0.83497E-05 -0.16034E-06 1977 0.306E-03
1 F= -.84723350E+03 E0= -.84723736E+03 d E =0.115958E-01