iterations/neb0_image05_iter56_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 0.422838012426E+04 0.42284E+04 -0.23877E+05 2901 0.117E+03
DAV: 2 -0.428383928361E+03 -0.46568E+04 -0.45612E+04 3360 0.329E+02
DAV: 3 -0.942364562325E+03 -0.51398E+03 -0.51171E+03 3120 0.117E+02
DAV: 4 -0.954674774423E+03 -0.12310E+02 -0.12263E+02 3192 0.196E+01
DAV: 5 -0.955079063971E+03 -0.40429E+00 -0.40375E+00 3183 0.321E+00 0.811E+01
DAV: 6 -0.846990876652E+03 0.10809E+03 -0.46985E+02 3057 0.347E+01 0.375E+01
DAV: 7 -0.846470014096E+03 0.52086E+00 -0.14645E+01 3552 0.615E+00 0.146E+01
DAV: 8 -0.846097547523E+03 0.37247E+00 -0.10406E+00 3183 0.255E+00 0.603E+00
DAV: 9 -0.845982728776E+03 0.11482E+00 -0.45361E-01 3219 0.171E+00 0.962E-01
DAV: 10 -0.845977159318E+03 0.55695E-02 -0.12527E-01 3129 0.909E-01 0.133E+00
DAV: 11 -0.845948423497E+03 0.28736E-01 -0.36145E-02 3615 0.596E-01 0.883E-01
DAV: 12 -0.845938908666E+03 0.95148E-02 -0.46085E-02 3093 0.412E-01 0.748E-01
DAV: 13 -0.845936610169E+03 0.22985E-02 -0.35367E-02 3642 0.380E-01 0.712E-01
DAV: 14 -0.845935768220E+03 0.84195E-03 -0.27495E-02 3939 0.745E-01 0.102E+00
DAV: 15 -0.845925333222E+03 0.10435E-01 -0.19159E-02 3363 0.284E-01 0.697E-01
DAV: 16 -0.845921639528E+03 0.36937E-02 -0.14056E-02 3291 0.323E-01 0.590E-01
DAV: 17 -0.845918985226E+03 0.26543E-02 -0.89577E-03 3228 0.197E-01 0.346E-01
DAV: 18 -0.845919389962E+03 -0.40474E-03 -0.36025E-03 3075 0.151E-01 0.209E-01
DAV: 19 -0.845921270504E+03 -0.18805E-02 -0.46810E-03 3417 0.156E-01 0.148E-01
DAV: 20 -0.845924533892E+03 -0.32634E-02 -0.22928E-03 3255 0.163E-01 0.128E-01
DAV: 21 -0.845926539607E+03 -0.20057E-02 -0.12791E-03 3102 0.821E-02 0.103E-01
DAV: 22 -0.845928128535E+03 -0.15889E-02 -0.62611E-04 3111 0.634E-02 0.583E-02
DAV: 23 -0.845929676805E+03 -0.15483E-02 -0.32097E-04 3093 0.400E-02 0.446E-02
DAV: 24 -0.845931128751E+03 -0.14519E-02 -0.14175E-04 3048 0.325E-02 0.255E-02
DAV: 25 -0.845931841105E+03 -0.71235E-03 -0.88376E-05 3021 0.231E-02 0.205E-02
DAV: 26 -0.845932208320E+03 -0.36721E-03 -0.27535E-05 2202 0.177E-02 0.177E-02
DAV: 27 -0.845932465259E+03 -0.25694E-03 -0.35486E-05 2382 0.185E-02 0.891E-03
DAV: 28 -0.845932553965E+03 -0.88707E-04 -0.16885E-05 1995 0.103E-02 0.107E-02
DAV: 29 -0.845932583105E+03 -0.29140E-04 -0.56028E-06 1986 0.650E-03 0.551E-03
DAV: 30 -0.845932603933E+03 -0.20829E-04 -0.54010E-06 1977 0.525E-03 0.327E-03
DAV: 31 -0.845932613780E+03 -0.98472E-05 -0.13468E-06 1986 0.320E-03
1 F= -.84593261E+03 E0= -.84597903E+03 d E =0.139251E+00