iterations/neb0_image02_iter80_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 0.423485625022E+04 0.42349E+04 -0.23866E+05 2892 0.117E+03
DAV: 2 -0.430288819423E+03 -0.46651E+04 -0.45633E+04 3357 0.329E+02
DAV: 3 -0.943363924733E+03 -0.51308E+03 -0.51086E+03 3120 0.117E+02
DAV: 4 -0.955577572850E+03 -0.12214E+02 -0.12168E+02 3183 0.195E+01
DAV: 5 -0.955978391460E+03 -0.40082E+00 -0.40026E+00 3183 0.320E+00 0.813E+01
DAV: 6 -0.847981762255E+03 0.10800E+03 -0.47040E+02 3057 0.347E+01 0.376E+01
DAV: 7 -0.847513528986E+03 0.46823E+00 -0.14408E+01 3534 0.608E+00 0.146E+01
DAV: 8 -0.847175898821E+03 0.33763E+00 -0.96241E-01 3156 0.236E+00 0.592E+00
DAV: 9 -0.847128623991E+03 0.47275E-01 -0.40770E-01 3192 0.151E+00 0.855E-01
DAV: 10 -0.847135120005E+03 -0.64960E-02 -0.72121E-02 3093 0.601E-01 0.595E-01
DAV: 11 -0.847135041351E+03 0.78654E-04 -0.66565E-03 3120 0.208E-01 0.337E-01
DAV: 12 -0.847136542885E+03 -0.15015E-02 -0.70242E-03 3030 0.241E-01 0.118E-01
DAV: 13 -0.847140177660E+03 -0.36348E-02 -0.44708E-03 3210 0.210E-01 0.136E-01
DAV: 14 -0.847144426239E+03 -0.42486E-02 -0.28909E-03 3111 0.141E-01 0.941E-02
DAV: 15 -0.847149248133E+03 -0.48219E-02 -0.11586E-03 3111 0.831E-02 0.343E-02
DAV: 16 -0.847151631078E+03 -0.23829E-02 -0.42434E-04 3129 0.480E-02 0.371E-02
DAV: 17 -0.847152715066E+03 -0.10840E-02 -0.20182E-04 3084 0.349E-02 0.252E-02
DAV: 18 -0.847153441435E+03 -0.72637E-03 -0.30703E-05 2463 0.192E-02 0.134E-02
DAV: 19 -0.847153994380E+03 -0.55295E-03 -0.38452E-05 2688 0.208E-02 0.702E-03
DAV: 20 -0.847154103669E+03 -0.10929E-03 -0.30590E-05 2634 0.144E-02 0.647E-03
DAV: 21 -0.847154138963E+03 -0.35294E-04 -0.35575E-06 1995 0.441E-03 0.580E-03
DAV: 22 -0.847154158149E+03 -0.19185E-04 -0.19194E-06 1995 0.322E-03 0.277E-03
DAV: 23 -0.847154166767E+03 -0.86185E-05 -0.16248E-06 1995 0.308E-03
1 F= -.84715417E+03 E0= -.84715803E+03 d E =0.115958E-01