iterations/neb0_image02_iter16_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 0.422905164774E+04 0.42291E+04 -0.23862E+05 2892 0.117E+03
DAV: 2 -0.430090760432E+03 -0.46591E+04 -0.45591E+04 3357 0.329E+02
DAV: 3 -0.943070053749E+03 -0.51298E+03 -0.51077E+03 3120 0.117E+02
DAV: 4 -0.955329434454E+03 -0.12259E+02 -0.12213E+02 3183 0.195E+01
DAV: 5 -0.955733504292E+03 -0.40407E+00 -0.40352E+00 3201 0.321E+00 0.812E+01
DAV: 6 -0.847625601884E+03 0.10811E+03 -0.47144E+02 3066 0.347E+01 0.376E+01
DAV: 7 -0.847164467942E+03 0.46113E+00 -0.14397E+01 3552 0.608E+00 0.146E+01
DAV: 8 -0.846832219379E+03 0.33225E+00 -0.96118E-01 3174 0.238E+00 0.594E+00
DAV: 9 -0.846789339965E+03 0.42879E-01 -0.41283E-01 3192 0.151E+00 0.857E-01
DAV: 10 -0.846795915397E+03 -0.65754E-02 -0.71143E-02 3120 0.598E-01 0.594E-01
DAV: 11 -0.846795683616E+03 0.23178E-03 -0.64990E-03 3111 0.209E-01 0.335E-01
DAV: 12 -0.846796769091E+03 -0.10855E-02 -0.68243E-03 3048 0.244E-01 0.116E-01
DAV: 13 -0.846799849683E+03 -0.30806E-02 -0.42894E-03 3201 0.210E-01 0.133E-01
DAV: 14 -0.846803636775E+03 -0.37871E-02 -0.27971E-03 3084 0.139E-01 0.925E-02
DAV: 15 -0.846808340135E+03 -0.47034E-02 -0.11837E-03 3102 0.893E-02 0.362E-02
DAV: 16 -0.846810531654E+03 -0.21915E-02 -0.41967E-04 3102 0.490E-02 0.367E-02
DAV: 17 -0.846811581909E+03 -0.10503E-02 -0.20612E-04 3102 0.347E-02 0.248E-02
DAV: 18 -0.846812292586E+03 -0.71068E-03 -0.28798E-05 2400 0.188E-02 0.131E-02
DAV: 19 -0.846812841661E+03 -0.54907E-03 -0.39438E-05 2688 0.209E-02 0.706E-03
DAV: 20 -0.846812937302E+03 -0.95641E-04 -0.29853E-05 2589 0.139E-02 0.636E-03
DAV: 21 -0.846812974403E+03 -0.37101E-04 -0.34247E-06 1986 0.437E-03 0.569E-03
DAV: 22 -0.846812994961E+03 -0.20558E-04 -0.20688E-06 1995 0.342E-03 0.273E-03
DAV: 23 -0.846813003867E+03 -0.89060E-05 -0.17319E-06 1977 0.319E-03
1 F= -.84681300E+03 E0= -.84681687E+03 d E =0.115959E-01