iterations/neb0_image07_iter82_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 0.423772492237E+04 0.42377E+04 -0.23863E+05 2892 0.117E+03
DAV: 2 -0.428988259583E+03 -0.46667E+04 -0.45688E+04 3375 0.329E+02
DAV: 3 -0.942797339738E+03 -0.51381E+03 -0.51160E+03 3120 0.117E+02
DAV: 4 -0.955029802076E+03 -0.12232E+02 -0.12187E+02 3183 0.195E+01
DAV: 5 -0.955430460965E+03 -0.40066E+00 -0.40012E+00 3183 0.320E+00 0.812E+01
DAV: 6 -0.847377062317E+03 0.10805E+03 -0.47061E+02 3066 0.347E+01 0.376E+01
DAV: 7 -0.846894335941E+03 0.48273E+00 -0.14807E+01 3516 0.627E+00 0.147E+01
DAV: 8 -0.846543946110E+03 0.35039E+00 -0.10753E+00 3165 0.247E+00 0.591E+00
DAV: 9 -0.846468605992E+03 0.75340E-01 -0.48836E-01 3174 0.162E+00 0.102E+00
DAV: 10 -0.846458141754E+03 0.10464E-01 -0.84654E-02 3480 0.869E-01 0.161E+00
DAV: 11 -0.846428902517E+03 0.29239E-01 -0.23184E-02 3498 0.533E-01 0.821E-01
DAV: 12 -0.846425794051E+03 0.31085E-02 -0.15342E-02 3147 0.342E-01 0.801E-01
DAV: 13 -0.846418875355E+03 0.69187E-02 -0.12610E-02 3660 0.314E-01 0.514E-01
DAV: 14 -0.846413270246E+03 0.56051E-02 -0.19691E-02 3453 0.422E-01 0.627E-01
DAV: 15 -0.846408049267E+03 0.52210E-02 -0.13544E-02 3120 0.390E-01 0.492E-01
DAV: 16 -0.846407166039E+03 0.88323E-03 -0.69519E-03 3138 0.179E-01 0.333E-01
DAV: 17 -0.846407408203E+03 -0.24216E-03 -0.25389E-03 3030 0.117E-01 0.139E-01
DAV: 18 -0.846409481141E+03 -0.20729E-02 -0.26590E-03 3264 0.147E-01 0.183E-01
DAV: 19 -0.846412458835E+03 -0.29777E-02 -0.24792E-03 3138 0.162E-01 0.120E-01
DAV: 20 -0.846413843036E+03 -0.13842E-02 -0.10444E-03 3120 0.691E-02 0.695E-02
DAV: 21 -0.846415513072E+03 -0.16700E-02 -0.24888E-04 3093 0.340E-02 0.453E-02
DAV: 22 -0.846417578958E+03 -0.20659E-02 -0.22147E-04 2895 0.475E-02 0.279E-02
DAV: 23 -0.846418731902E+03 -0.11529E-02 -0.17232E-04 3066 0.390E-02 0.265E-02
DAV: 24 -0.846419211071E+03 -0.47917E-03 -0.86326E-05 3093 0.216E-02 0.161E-02
DAV: 25 -0.846419330153E+03 -0.11908E-03 -0.97001E-06 2013 0.843E-03 0.112E-02
DAV: 26 -0.846419548539E+03 -0.21839E-03 -0.18988E-05 2058 0.134E-02 0.564E-03
DAV: 27 -0.846419641696E+03 -0.93157E-04 -0.91757E-06 1995 0.855E-03 0.590E-03
DAV: 28 -0.846419677950E+03 -0.36254E-04 -0.34311E-06 1977 0.505E-03 0.316E-03
DAV: 29 -0.846419697492E+03 -0.19542E-04 -0.34252E-06 1986 0.407E-03 0.324E-03
DAV: 30 -0.846419702554E+03 -0.50621E-05 -0.93504E-07 1986 0.311E-03
1 F= -.84641970E+03 E0= -.84646726E+03 d E =0.142666E+00