iterations/neb0_image04_iter67_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 0.423794364606E+04 0.42379E+04 -0.23868E+05 2892 0.117E+03
DAV: 2 -0.428851284820E+03 -0.46668E+04 -0.45702E+04 3357 0.329E+02
DAV: 3 -0.942917598990E+03 -0.51407E+03 -0.51182E+03 3120 0.117E+02
DAV: 4 -0.955228974459E+03 -0.12311E+02 -0.12265E+02 3183 0.196E+01
DAV: 5 -0.955634068962E+03 -0.40509E+00 -0.40455E+00 3210 0.321E+00 0.813E+01
DAV: 6 -0.847523633680E+03 0.10811E+03 -0.47052E+02 3066 0.347E+01 0.376E+01
DAV: 7 -0.847059439878E+03 0.46419E+00 -0.14455E+01 3534 0.610E+00 0.146E+01
DAV: 8 -0.846726015077E+03 0.33342E+00 -0.96323E-01 3156 0.236E+00 0.594E+00
DAV: 9 -0.846677512068E+03 0.48503E-01 -0.40834E-01 3192 0.151E+00 0.855E-01
DAV: 10 -0.846682618314E+03 -0.51062E-02 -0.73871E-02 3120 0.611E-01 0.594E-01
DAV: 11 -0.846681688738E+03 0.92958E-03 -0.66532E-03 3102 0.211E-01 0.341E-01
DAV: 12 -0.846681914788E+03 -0.22605E-03 -0.71553E-03 3066 0.246E-01 0.119E-01
DAV: 13 -0.846684786448E+03 -0.28717E-02 -0.44470E-03 3165 0.215E-01 0.137E-01
DAV: 14 -0.846688770515E+03 -0.39841E-02 -0.31080E-03 3084 0.147E-01 0.966E-02
DAV: 15 -0.846693379539E+03 -0.46090E-02 -0.11453E-03 3066 0.879E-02 0.351E-02
DAV: 16 -0.846695741845E+03 -0.23623E-02 -0.44659E-04 3102 0.504E-02 0.370E-02
DAV: 17 -0.846696925623E+03 -0.11838E-02 -0.22253E-04 3093 0.368E-02 0.251E-02
DAV: 18 -0.846697629921E+03 -0.70430E-03 -0.29746E-05 2436 0.189E-02 0.140E-02
DAV: 19 -0.846698209479E+03 -0.57956E-03 -0.41414E-05 2679 0.212E-02 0.721E-03
DAV: 20 -0.846698314332E+03 -0.10485E-03 -0.31274E-05 2706 0.139E-02 0.672E-03
DAV: 21 -0.846698357825E+03 -0.43493E-04 -0.33623E-06 1995 0.452E-03 0.596E-03
DAV: 22 -0.846698379669E+03 -0.21844E-04 -0.22864E-06 1977 0.344E-03 0.275E-03
DAV: 23 -0.846698386819E+03 -0.71505E-05 -0.16816E-06 2004 0.289E-03
1 F= -.84669839E+03 E0= -.84670225E+03 d E =0.115958E-01