./iterations/neb0_image03_iter44_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 0.423558510934E+04 0.42356E+04 -0.23867E+05 2892 0.117E+03
DAV: 2 -0.430118716991E+03 -0.46657E+04 -0.45664E+04 3363 0.329E+02
DAV: 3 -0.943046040581E+03 -0.51293E+03 -0.51071E+03 3120 0.117E+02
DAV: 4 -0.955284743541E+03 -0.12239E+02 -0.12193E+02 3192 0.196E+01
DAV: 5 -0.955687000849E+03 -0.40226E+00 -0.40172E+00 3201 0.321E+00 0.813E+01
DAV: 6 -0.847574048217E+03 0.10811E+03 -0.47066E+02 3057 0.347E+01 0.376E+01
DAV: 7 -0.847110174728E+03 0.46387E+00 -0.14461E+01 3534 0.610E+00 0.146E+01
DAV: 8 -0.846777067077E+03 0.33311E+00 -0.96665E-01 3165 0.237E+00 0.594E+00
DAV: 9 -0.846732078464E+03 0.44989E-01 -0.40951E-01 3192 0.153E+00 0.856E-01
DAV: 10 -0.846739097836E+03 -0.70194E-02 -0.75289E-02 3129 0.615E-01 0.603E-01
DAV: 11 -0.846739075562E+03 0.22274E-04 -0.67093E-03 3129 0.207E-01 0.349E-01
DAV: 12 -0.846740436303E+03 -0.13607E-02 -0.70508E-03 3048 0.243E-01 0.120E-01
DAV: 13 -0.846743975234E+03 -0.35389E-02 -0.45062E-03 3237 0.215E-01 0.136E-01
DAV: 14 -0.846748261433E+03 -0.42862E-02 -0.30827E-03 3075 0.147E-01 0.965E-02
DAV: 15 -0.846752865785E+03 -0.46044E-02 -0.11265E-03 3174 0.830E-02 0.346E-02
DAV: 16 -0.846755430847E+03 -0.25651E-02 -0.45109E-04 3084 0.500E-02 0.381E-02
DAV: 17 -0.846756506883E+03 -0.10760E-02 -0.24182E-04 3129 0.390E-02 0.265E-02
DAV: 18 -0.846757156692E+03 -0.64981E-03 -0.32418E-05 2526 0.197E-02 0.146E-02
DAV: 19 -0.846757761020E+03 -0.60433E-03 -0.41898E-05 2697 0.226E-02 0.718E-03
DAV: 20 -0.846757872660E+03 -0.11164E-03 -0.34067E-05 2742 0.148E-02 0.686E-03
DAV: 21 -0.846757916437E+03 -0.43777E-04 -0.33572E-06 1995 0.465E-03 0.591E-03
DAV: 22 -0.846757939455E+03 -0.23018E-04 -0.23410E-06 1995 0.350E-03 0.265E-03
DAV: 23 -0.846757949356E+03 -0.99012E-05 -0.15762E-06 1986 0.309E-03
1 F= -.84675795E+03 E0= -.84676181E+03 d E =0.115959E-01