iterations/neb0_image05_iter84_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 0.422718193838E+04 0.42272E+04 -0.23876E+05 2901 0.117E+03
DAV: 2 -0.428368128149E+03 -0.46556E+04 -0.45588E+04 3360 0.329E+02
DAV: 3 -0.942418687150E+03 -0.51405E+03 -0.51181E+03 3120 0.117E+02
DAV: 4 -0.954743753809E+03 -0.12325E+02 -0.12278E+02 3192 0.196E+01
DAV: 5 -0.955149753808E+03 -0.40600E+00 -0.40547E+00 3201 0.321E+00 0.811E+01
DAV: 6 -0.847232390751E+03 0.10792E+03 -0.46945E+02 3066 0.347E+01 0.374E+01
DAV: 7 -0.846748618989E+03 0.48377E+00 -0.14823E+01 3543 0.628E+00 0.146E+01
DAV: 8 -0.846370237413E+03 0.37838E+00 -0.98798E-01 3156 0.263E+00 0.613E+00
DAV: 9 -0.846341627555E+03 0.28610E-01 -0.76559E-01 4020 0.326E+00 0.180E+00
DAV: 10 -0.846311527069E+03 0.30100E-01 -0.33257E-01 3399 0.144E+00 0.163E+00
DAV: 11 -0.846293095031E+03 0.18432E-01 -0.73549E-02 3435 0.929E-01 0.121E+00
DAV: 12 -0.846263046473E+03 0.30049E-01 -0.55234E-02 3372 0.696E-01 0.987E-01
DAV: 13 -0.846247883377E+03 0.15163E-01 -0.34918E-02 3687 0.600E-01 0.581E-01
DAV: 14 -0.846242492433E+03 0.53909E-02 -0.25079E-02 3318 0.415E-01 0.477E-01
DAV: 15 -0.846238200212E+03 0.42922E-02 -0.13565E-02 3525 0.305E-01 0.290E-01
DAV: 16 -0.846234774598E+03 0.34256E-02 -0.12063E-02 3147 0.370E-01 0.235E-01
DAV: 17 -0.846235062660E+03 -0.28806E-03 -0.69181E-03 3138 0.185E-01 0.140E-01
DAV: 18 -0.846236156721E+03 -0.10941E-02 -0.15020E-03 3057 0.108E-01 0.102E-01
DAV: 19 -0.846239331355E+03 -0.31746E-02 -0.15243E-03 3147 0.129E-01 0.673E-02
DAV: 20 -0.846241904051E+03 -0.25727E-02 -0.11236E-03 3165 0.910E-02 0.559E-02
DAV: 21 -0.846244120109E+03 -0.22161E-02 -0.52070E-04 3075 0.576E-02 0.476E-02
DAV: 22 -0.846245623550E+03 -0.15034E-02 -0.17665E-04 3093 0.388E-02 0.349E-02
DAV: 23 -0.846246342519E+03 -0.71897E-03 -0.15370E-04 3129 0.308E-02 0.220E-02
DAV: 24 -0.846246777055E+03 -0.43454E-03 -0.73562E-05 2643 0.204E-02 0.209E-02
DAV: 25 -0.846247105489E+03 -0.32843E-03 -0.44145E-05 2022 0.167E-02 0.961E-03
DAV: 26 -0.846247281765E+03 -0.17628E-03 -0.15303E-05 2058 0.825E-03 0.480E-03
DAV: 27 -0.846247346083E+03 -0.64318E-04 -0.38705E-06 1968 0.565E-03 0.360E-03
DAV: 28 -0.846247393917E+03 -0.47834E-04 -0.32820E-06 1968 0.429E-03 0.394E-03
DAV: 29 -0.846247404547E+03 -0.10630E-04 -0.18418E-06 1995 0.403E-03 0.191E-03
DAV: 30 -0.846247410431E+03 -0.58842E-05 -0.11230E-06 1968 0.241E-03
1 F= -.84624741E+03 E0= -.84629416E+03 d E =0.140250E+00