iterations/neb0_image05_iter12_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 0.422426234966E+04 0.42243E+04 -0.23847E+05 2892 0.117E+03
DAV: 2 -0.424812103904E+03 -0.46491E+04 -0.45533E+04 3369 0.329E+02
DAV: 3 -0.939298409196E+03 -0.51449E+03 -0.51216E+03 3120 0.118E+02
DAV: 4 -0.951701558258E+03 -0.12403E+02 -0.12358E+02 3201 0.196E+01
DAV: 5 -0.952099917771E+03 -0.39836E+00 -0.39786E+00 3183 0.318E+00 0.809E+01
DAV: 6 -0.843950557845E+03 0.10815E+03 -0.47270E+02 3057 0.347E+01 0.374E+01
DAV: 7 -0.843523379606E+03 0.42718E+00 -0.14379E+01 3516 0.615E+00 0.146E+01
DAV: 8 -0.843199408040E+03 0.32397E+00 -0.93315E-01 3138 0.232E+00 0.599E+00
DAV: 9 -0.843160325714E+03 0.39082E-01 -0.40761E-01 3174 0.149E+00 0.869E-01
DAV: 10 -0.843162221799E+03 -0.18961E-02 -0.69697E-02 3102 0.592E-01 0.568E-01
DAV: 11 -0.843159374070E+03 0.28477E-02 -0.70385E-03 3156 0.216E-01 0.324E-01
DAV: 12 -0.843156958638E+03 0.24154E-02 -0.66658E-03 3039 0.237E-01 0.119E-01
DAV: 13 -0.843157744768E+03 -0.78613E-03 -0.36108E-03 3111 0.193E-01 0.129E-01
DAV: 14 -0.843160700193E+03 -0.29554E-02 -0.25858E-03 3057 0.140E-01 0.897E-02
DAV: 15 -0.843165612762E+03 -0.49126E-02 -0.11071E-03 3039 0.990E-02 0.375E-02
DAV: 16 -0.843167550901E+03 -0.19381E-02 -0.51834E-04 3102 0.497E-02 0.338E-02
DAV: 17 -0.843168472413E+03 -0.92151E-03 -0.80250E-05 3084 0.231E-02 0.229E-02
DAV: 18 -0.843169433769E+03 -0.96136E-03 -0.54422E-05 2769 0.203E-02 0.130E-02
DAV: 19 -0.843169912735E+03 -0.47897E-03 -0.27494E-05 2364 0.173E-02 0.102E-02
DAV: 20 -0.843170039240E+03 -0.12651E-03 -0.20753E-05 2058 0.116E-02 0.648E-03
DAV: 21 -0.843170082360E+03 -0.43120E-04 -0.47569E-06 2004 0.538E-03 0.414E-03
DAV: 22 -0.843170141642E+03 -0.59282E-04 -0.74318E-06 2013 0.748E-03 0.313E-03
DAV: 23 -0.843170148728E+03 -0.70860E-05 -0.29651E-06 2004 0.381E-03
1 F= -.84317015E+03 E0= -.84317527E+03 d E =0.153559E-01