iterations/neb0_image08_iter46_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 0.423702044324E+04 0.42370E+04 -0.23863E+05 2892 0.117E+03
DAV: 2 -0.428050162867E+03 -0.46651E+04 -0.45661E+04 3357 0.329E+02
DAV: 3 -0.942845632805E+03 -0.51480E+03 -0.51260E+03 3120 0.118E+02
DAV: 4 -0.955126004406E+03 -0.12280E+02 -0.12234E+02 3183 0.196E+01
DAV: 5 -0.955530712799E+03 -0.40471E+00 -0.40418E+00 3219 0.321E+00 0.813E+01
DAV: 6 -0.847546572926E+03 0.10798E+03 -0.47133E+02 3084 0.348E+01 0.376E+01
DAV: 7 -0.846945002574E+03 0.60157E+00 -0.14793E+01 3516 0.638E+00 0.148E+01
DAV: 8 -0.846640205951E+03 0.30480E+00 -0.20407E+00 3183 0.361E+00 0.607E+00
DAV: 9 -0.846552109342E+03 0.88097E-01 -0.78883E-01 3426 0.223E+00 0.147E+00
DAV: 10 -0.846510097004E+03 0.42012E-01 -0.15660E-01 3318 0.994E-01 0.124E+00
DAV: 11 -0.846497823840E+03 0.12273E-01 -0.71497E-02 3498 0.995E-01 0.157E+00
DAV: 12 -0.846477824855E+03 0.19999E-01 -0.66165E-02 3831 0.813E-01 0.979E-01
DAV: 13 -0.846471381231E+03 0.64436E-02 -0.83572E-02 3642 0.495E-01 0.542E-01
DAV: 14 -0.846466963349E+03 0.44179E-02 -0.58075E-02 3435 0.573E-01 0.608E-01
DAV: 15 -0.846462119413E+03 0.48439E-02 -0.22987E-02 3552 0.306E-01 0.303E-01
DAV: 16 -0.846463986449E+03 -0.18670E-02 -0.33668E-02 3390 0.426E-01 0.566E-01
DAV: 17 -0.846459438819E+03 0.45476E-02 -0.17088E-02 3156 0.254E-01 0.215E-01
DAV: 18 -0.846461477276E+03 -0.20385E-02 -0.86274E-03 3066 0.199E-01 0.250E-01
DAV: 19 -0.846463103652E+03 -0.16264E-02 -0.24604E-03 3156 0.132E-01 0.204E-01
DAV: 20 -0.846465572938E+03 -0.24693E-02 -0.43968E-03 3372 0.132E-01 0.104E-01
DAV: 21 -0.846468397314E+03 -0.28244E-02 -0.94438E-04 3093 0.712E-02 0.722E-02
DAV: 22 -0.846469802327E+03 -0.14050E-02 -0.27095E-04 3120 0.399E-02 0.556E-02
DAV: 23 -0.846471332871E+03 -0.15305E-02 -0.21410E-04 3084 0.338E-02 0.576E-02
DAV: 24 -0.846472272003E+03 -0.93913E-03 -0.15630E-04 2940 0.281E-02 0.433E-02
DAV: 25 -0.846472728569E+03 -0.45657E-03 -0.15896E-04 2823 0.393E-02 0.325E-02
DAV: 26 -0.846472865743E+03 -0.13717E-03 -0.78500E-05 2688 0.173E-02 0.107E-02
DAV: 27 -0.846473004816E+03 -0.13907E-03 -0.25132E-05 1959 0.113E-02 0.122E-02
DAV: 28 -0.846473140304E+03 -0.13549E-03 -0.10639E-05 1959 0.973E-03 0.101E-02
DAV: 29 -0.846473158600E+03 -0.18297E-04 -0.57478E-06 2013 0.499E-03 0.854E-03
DAV: 30 -0.846473166402E+03 -0.78012E-05 -0.14539E-06 1959 0.244E-03
1 F= -.84647317E+03 E0= -.84652227E+03 d E =0.147319E+00