iterations/neb0_image03_iter32_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 0.423509613054E+04 0.42351E+04 -0.23867E+05 2892 0.117E+03
DAV: 2 -0.428192808017E+03 -0.46633E+04 -0.45645E+04 3348 0.329E+02
DAV: 3 -0.942947209241E+03 -0.51475E+03 -0.51251E+03 3120 0.118E+02
DAV: 4 -0.955280761313E+03 -0.12334E+02 -0.12287E+02 3183 0.196E+01
DAV: 5 -0.955688564481E+03 -0.40780E+00 -0.40728E+00 3219 0.322E+00 0.813E+01
DAV: 6 -0.847460305451E+03 0.10823E+03 -0.47106E+02 3057 0.347E+01 0.377E+01
DAV: 7 -0.846983216892E+03 0.47709E+00 -0.14441E+01 3534 0.612E+00 0.146E+01
DAV: 8 -0.846651376652E+03 0.33184E+00 -0.96733E-01 3174 0.238E+00 0.595E+00
DAV: 9 -0.846607605359E+03 0.43771E-01 -0.41043E-01 3174 0.152E+00 0.858E-01
DAV: 10 -0.846614592686E+03 -0.69873E-02 -0.73937E-02 3111 0.611E-01 0.599E-01
DAV: 11 -0.846614546675E+03 0.46011E-04 -0.66750E-03 3120 0.209E-01 0.343E-01
DAV: 12 -0.846615794831E+03 -0.12482E-02 -0.68685E-03 3066 0.243E-01 0.118E-01
DAV: 13 -0.846619169653E+03 -0.33748E-02 -0.43562E-03 3210 0.212E-01 0.134E-01
DAV: 14 -0.846623262164E+03 -0.40925E-02 -0.29704E-03 3102 0.144E-01 0.942E-02
DAV: 15 -0.846627776777E+03 -0.45146E-02 -0.10992E-03 3120 0.848E-02 0.344E-02
DAV: 16 -0.846630236371E+03 -0.24596E-02 -0.43863E-04 3084 0.501E-02 0.370E-02
DAV: 17 -0.846631324668E+03 -0.10883E-02 -0.22827E-04 3111 0.377E-02 0.254E-02
DAV: 18 -0.846631971662E+03 -0.64699E-03 -0.30678E-05 2499 0.193E-02 0.138E-02
DAV: 19 -0.846632538596E+03 -0.56693E-03 -0.40410E-05 2697 0.217E-02 0.688E-03
DAV: 20 -0.846632642387E+03 -0.10379E-03 -0.30009E-05 2661 0.138E-02 0.650E-03
DAV: 21 -0.846632686381E+03 -0.43994E-04 -0.33210E-06 2004 0.466E-03 0.559E-03
DAV: 22 -0.846632708528E+03 -0.22147E-04 -0.22706E-06 1986 0.354E-03 0.255E-03
DAV: 23 -0.846632717182E+03 -0.86538E-05 -0.15763E-06 1986 0.305E-03
1 F= -.84663272E+03 E0= -.84663658E+03 d E =0.115959E-01