iterations/neb0_image09_iter36_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 0.423626695567E+04 0.42363E+04 -0.23863E+05 2892 0.117E+03
DAV: 2 -0.426474988578E+03 -0.46627E+04 -0.45623E+04 3357 0.329E+02
DAV: 3 -0.942794945555E+03 -0.51632E+03 -0.51412E+03 3120 0.118E+02
DAV: 4 -0.955177041827E+03 -0.12382E+02 -0.12337E+02 3183 0.197E+01
DAV: 5 -0.955585122037E+03 -0.40808E+00 -0.40755E+00 3192 0.323E+00 0.812E+01
DAV: 6 -0.847622042504E+03 0.10796E+03 -0.47109E+02 3066 0.348E+01 0.376E+01
DAV: 7 -0.847046826893E+03 0.57522E+00 -0.14710E+01 3516 0.629E+00 0.148E+01
DAV: 8 -0.846719562851E+03 0.32726E+00 -0.19752E+00 3291 0.370E+00 0.611E+00
DAV: 9 -0.846641823668E+03 0.77739E-01 -0.77605E-01 3264 0.218E+00 0.157E+00
DAV: 10 -0.846611292599E+03 0.30531E-01 -0.15665E-01 3417 0.118E+00 0.108E+00
DAV: 11 -0.846594751225E+03 0.16541E-01 -0.61548E-02 3345 0.702E-01 0.895E-01
DAV: 12 -0.846569558140E+03 0.25193E-01 -0.39692E-02 4290 0.951E-01 0.744E-01
DAV: 13 -0.846563620654E+03 0.59375E-02 -0.36613E-02 3426 0.450E-01 0.433E-01
DAV: 14 -0.846559939666E+03 0.36810E-02 -0.14066E-02 3129 0.332E-01 0.384E-01
DAV: 15 -0.846561022321E+03 -0.10827E-02 -0.41796E-02 3903 0.308E-01 0.505E-01
DAV: 16 -0.846557986483E+03 0.30358E-02 -0.28303E-02 3183 0.434E-01 0.330E-01
DAV: 17 -0.846558018441E+03 -0.31959E-04 -0.65702E-03 3066 0.161E-01 0.162E-01
DAV: 18 -0.846560306589E+03 -0.22881E-02 -0.24027E-03 3183 0.147E-01 0.151E-01
DAV: 19 -0.846562371207E+03 -0.20646E-02 -0.17605E-03 3120 0.131E-01 0.736E-02
DAV: 20 -0.846566037748E+03 -0.36665E-02 -0.19519E-03 3237 0.126E-01 0.126E-01
DAV: 21 -0.846567523477E+03 -0.14857E-02 -0.82926E-04 3120 0.674E-02 0.638E-02
DAV: 22 -0.846568391277E+03 -0.86780E-03 -0.31659E-04 3102 0.422E-02 0.284E-02
DAV: 23 -0.846569400227E+03 -0.10089E-02 -0.11857E-04 3084 0.232E-02 0.185E-02
DAV: 24 -0.846570008836E+03 -0.60861E-03 -0.45256E-05 2409 0.189E-02 0.183E-02
DAV: 25 -0.846570357790E+03 -0.34895E-03 -0.62400E-05 2013 0.224E-02 0.137E-02
DAV: 26 -0.846570506644E+03 -0.14885E-03 -0.20818E-05 2130 0.984E-03 0.137E-02
DAV: 27 -0.846570534123E+03 -0.27478E-04 -0.47611E-06 2004 0.495E-03 0.885E-03
DAV: 28 -0.846570563592E+03 -0.29469E-04 -0.43102E-06 1959 0.475E-03 0.405E-03
DAV: 29 -0.846570582997E+03 -0.19405E-04 -0.32822E-06 1977 0.455E-03 0.365E-03
DAV: 30 -0.846570589546E+03 -0.65485E-05 -0.12741E-06 1977 0.289E-03
1 F= -.84657059E+03 E0= -.84661930E+03 d E =0.146146E+00