iterations/neb0_image07_iter78_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 0.423815034718E+04 0.42382E+04 -0.23864E+05 2892 0.117E+03
DAV: 2 -0.429014559571E+03 -0.46672E+04 -0.45693E+04 3375 0.329E+02
DAV: 3 -0.942810542653E+03 -0.51380E+03 -0.51161E+03 3120 0.117E+02
DAV: 4 -0.955037789472E+03 -0.12227E+02 -0.12182E+02 3183 0.195E+01
DAV: 5 -0.955438609212E+03 -0.40082E+00 -0.40027E+00 3183 0.320E+00 0.812E+01
DAV: 6 -0.847529064157E+03 0.10791E+03 -0.47107E+02 3102 0.348E+01 0.376E+01
DAV: 7 -0.846848707841E+03 0.68036E+00 -0.14905E+01 3525 0.657E+00 0.149E+01
DAV: 8 -0.846586447210E+03 0.26226E+00 -0.26494E+00 3165 0.355E+00 0.600E+00
DAV: 9 -0.846464039003E+03 0.12241E+00 -0.72383E-01 3210 0.194E+00 0.140E+00
DAV: 10 -0.846478514057E+03 -0.14475E-01 -0.20312E-01 3552 0.133E+00 0.160E+00
DAV: 11 -0.846425246767E+03 0.53267E-01 -0.42490E-02 3570 0.780E-01 0.117E+00
DAV: 12 -0.846431683532E+03 -0.64368E-02 -0.16285E-01 3372 0.610E-01 0.129E+00
DAV: 13 -0.846412828505E+03 0.18855E-01 -0.43588E-02 3336 0.644E-01 0.865E-01
DAV: 14 -0.846406823205E+03 0.60053E-02 -0.31548E-02 3687 0.359E-01 0.371E-01
DAV: 15 -0.846405390565E+03 0.14326E-02 -0.28340E-02 3102 0.437E-01 0.572E-01
DAV: 16 -0.846402464362E+03 0.29262E-02 -0.97364E-03 3174 0.246E-01 0.426E-01
DAV: 17 -0.846402666619E+03 -0.20226E-03 -0.67232E-03 3120 0.169E-01 0.397E-01
DAV: 18 -0.846402413622E+03 0.25300E-03 -0.35946E-03 3660 0.134E-01 0.158E-01
DAV: 19 -0.846404542551E+03 -0.21289E-02 -0.22192E-03 3057 0.127E-01 0.137E-01
DAV: 20 -0.846407209773E+03 -0.26672E-02 -0.12581E-03 3075 0.966E-02 0.104E-01
DAV: 21 -0.846410276252E+03 -0.30665E-02 -0.92170E-04 3138 0.725E-02 0.147E-01
DAV: 22 -0.846411697718E+03 -0.14215E-02 -0.82213E-04 3228 0.570E-02 0.409E-02
DAV: 23 -0.846413038350E+03 -0.13406E-02 -0.17676E-04 3093 0.299E-02 0.332E-02
DAV: 24 -0.846413807866E+03 -0.76952E-03 -0.53599E-05 2697 0.193E-02 0.217E-02
DAV: 25 -0.846414299464E+03 -0.49160E-03 -0.28068E-05 2310 0.186E-02 0.140E-02
DAV: 26 -0.846414476012E+03 -0.17655E-03 -0.28711E-05 2184 0.141E-02 0.108E-02
DAV: 27 -0.846414522262E+03 -0.46250E-04 -0.67507E-06 2004 0.581E-03 0.104E-02
DAV: 28 -0.846414562007E+03 -0.39745E-04 -0.30065E-06 1977 0.349E-03 0.803E-03
DAV: 29 -0.846414611017E+03 -0.49010E-04 -0.55520E-06 1941 0.524E-03 0.402E-03
DAV: 30 -0.846414617756E+03 -0.67396E-05 -0.19194E-06 2013 0.386E-03
1 F= -.84641462E+03 E0= -.84646275E+03 d E =0.144405E+00