iterations/neb0_image01_iter80_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 0.423256311352E+04 0.42326E+04 -0.23864E+05 2892 0.117E+03
DAV: 2 -0.430589809068E+03 -0.46632E+04 -0.45604E+04 3366 0.329E+02
DAV: 3 -0.943504794980E+03 -0.51291E+03 -0.51069E+03 3120 0.117E+02
DAV: 4 -0.955704970074E+03 -0.12200E+02 -0.12155E+02 3183 0.195E+01
DAV: 5 -0.956105471234E+03 -0.40050E+00 -0.39996E+00 3192 0.320E+00 0.813E+01
DAV: 6 -0.848062014139E+03 0.10804E+03 -0.47079E+02 3066 0.347E+01 0.376E+01
DAV: 7 -0.847596391102E+03 0.46562E+00 -0.14422E+01 3543 0.606E+00 0.146E+01
DAV: 8 -0.847257783980E+03 0.33861E+00 -0.96574E-01 3138 0.237E+00 0.592E+00
DAV: 9 -0.847210316395E+03 0.47468E-01 -0.41104E-01 3192 0.150E+00 0.855E-01
DAV: 10 -0.847216644685E+03 -0.63283E-02 -0.70046E-02 3147 0.592E-01 0.591E-01
DAV: 11 -0.847216480448E+03 0.16424E-03 -0.64149E-03 3120 0.207E-01 0.332E-01
DAV: 12 -0.847217958880E+03 -0.14784E-02 -0.70740E-03 3048 0.244E-01 0.117E-01
DAV: 13 -0.847221380037E+03 -0.34212E-02 -0.44288E-03 3201 0.210E-01 0.135E-01
DAV: 14 -0.847225397231E+03 -0.40172E-02 -0.27741E-03 3120 0.136E-01 0.940E-02
DAV: 15 -0.847230373551E+03 -0.49763E-02 -0.12451E-03 3048 0.867E-02 0.366E-02
DAV: 16 -0.847232565186E+03 -0.21916E-02 -0.40005E-04 3147 0.477E-02 0.370E-02
DAV: 17 -0.847233606138E+03 -0.10410E-02 -0.19796E-04 3084 0.336E-02 0.255E-02
DAV: 18 -0.847234335435E+03 -0.72930E-03 -0.27912E-05 2364 0.186E-02 0.134E-02
DAV: 19 -0.847234898696E+03 -0.56326E-03 -0.41927E-05 2715 0.213E-02 0.723E-03
DAV: 20 -0.847234991622E+03 -0.92926E-04 -0.31882E-05 2688 0.142E-02 0.691E-03
DAV: 21 -0.847235024737E+03 -0.33115E-04 -0.32784E-06 2004 0.416E-03 0.592E-03
DAV: 22 -0.847235044907E+03 -0.20170E-04 -0.20751E-06 1995 0.330E-03 0.270E-03
DAV: 23 -0.847235053967E+03 -0.90598E-05 -0.15675E-06 1977 0.307E-03
1 F= -.84723505E+03 E0= -.84723892E+03 d E =0.115958E-01