iterations/neb0_image01_iter27_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 0.423122867226E+04 0.42312E+04 -0.23864E+05 2892 0.117E+03
DAV: 2 -0.430896107697E+03 -0.46621E+04 -0.45590E+04 3360 0.329E+02
DAV: 3 -0.943513310428E+03 -0.51262E+03 -0.51042E+03 3120 0.117E+02
DAV: 4 -0.955716518790E+03 -0.12203E+02 -0.12158E+02 3183 0.195E+01
DAV: 5 -0.956117950257E+03 -0.40143E+00 -0.40089E+00 3201 0.320E+00 0.813E+01
DAV: 6 -0.847996038826E+03 0.10812E+03 -0.47123E+02 3066 0.347E+01 0.376E+01
DAV: 7 -0.847522411600E+03 0.47363E+00 -0.14420E+01 3543 0.608E+00 0.146E+01
DAV: 8 -0.847187298135E+03 0.33511E+00 -0.96251E-01 3165 0.237E+00 0.593E+00
DAV: 9 -0.847142330642E+03 0.44967E-01 -0.41016E-01 3192 0.150E+00 0.857E-01
DAV: 10 -0.847148992026E+03 -0.66614E-02 -0.70250E-02 3129 0.595E-01 0.588E-01
DAV: 11 -0.847148939138E+03 0.52888E-04 -0.64832E-03 3120 0.209E-01 0.331E-01
DAV: 12 -0.847150494700E+03 -0.15556E-02 -0.69318E-03 3039 0.242E-01 0.117E-01
DAV: 13 -0.847153882000E+03 -0.33873E-02 -0.42076E-03 3201 0.206E-01 0.133E-01
DAV: 14 -0.847157845040E+03 -0.39630E-02 -0.27686E-03 3129 0.137E-01 0.926E-02
DAV: 15 -0.847162763883E+03 -0.49188E-02 -0.12350E-03 3066 0.897E-02 0.363E-02
DAV: 16 -0.847164903358E+03 -0.21395E-02 -0.40618E-04 3129 0.474E-02 0.358E-02
DAV: 17 -0.847165913717E+03 -0.10104E-02 -0.16820E-04 3075 0.316E-02 0.238E-02
DAV: 18 -0.847166665165E+03 -0.75145E-03 -0.26376E-05 2328 0.177E-02 0.131E-02
DAV: 19 -0.847167194324E+03 -0.52916E-03 -0.35443E-05 2616 0.203E-02 0.735E-03
DAV: 20 -0.847167297292E+03 -0.10297E-03 -0.34442E-05 2724 0.153E-02 0.703E-03
DAV: 21 -0.847167327903E+03 -0.30610E-04 -0.38543E-06 2004 0.465E-03 0.603E-03
DAV: 22 -0.847167346017E+03 -0.18115E-04 -0.20134E-06 1995 0.334E-03 0.296E-03
DAV: 23 -0.847167354616E+03 -0.85984E-05 -0.16085E-06 1977 0.308E-03
1 F= -.84716735E+03 E0= -.84717122E+03 d E =0.115958E-01