iterations/neb0_image01_iter81_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 0.423248670115E+04 0.42325E+04 -0.23864E+05 2892 0.117E+03
DAV: 2 -0.430587612717E+03 -0.46631E+04 -0.45603E+04 3366 0.329E+02
DAV: 3 -0.943492339257E+03 -0.51290E+03 -0.51068E+03 3120 0.117E+02
DAV: 4 -0.955692749343E+03 -0.12200E+02 -0.12155E+02 3183 0.195E+01
DAV: 5 -0.956093658838E+03 -0.40091E+00 -0.40038E+00 3201 0.320E+00 0.813E+01
DAV: 6 -0.848059815567E+03 0.10803E+03 -0.47079E+02 3066 0.347E+01 0.376E+01
DAV: 7 -0.847594816586E+03 0.46500E+00 -0.14411E+01 3543 0.606E+00 0.146E+01
DAV: 8 -0.847256337188E+03 0.33848E+00 -0.96308E-01 3138 0.237E+00 0.592E+00
DAV: 9 -0.847209126213E+03 0.47211E-01 -0.41161E-01 3192 0.150E+00 0.856E-01
DAV: 10 -0.847215512853E+03 -0.63866E-02 -0.69854E-02 3138 0.592E-01 0.591E-01
DAV: 11 -0.847215355997E+03 0.15686E-03 -0.64228E-03 3120 0.207E-01 0.331E-01
DAV: 12 -0.847216851367E+03 -0.14954E-02 -0.70695E-03 3048 0.245E-01 0.117E-01
DAV: 13 -0.847220283022E+03 -0.34317E-02 -0.44142E-03 3201 0.210E-01 0.135E-01
DAV: 14 -0.847224300153E+03 -0.40171E-02 -0.27582E-03 3120 0.136E-01 0.938E-02
DAV: 15 -0.847229313368E+03 -0.50132E-02 -0.12652E-03 3048 0.873E-02 0.371E-02
DAV: 16 -0.847231455735E+03 -0.21424E-02 -0.39348E-04 3156 0.475E-02 0.370E-02
DAV: 17 -0.847232477189E+03 -0.10215E-02 -0.19566E-04 3084 0.333E-02 0.254E-02
DAV: 18 -0.847233218324E+03 -0.74113E-03 -0.27750E-05 2355 0.185E-02 0.134E-02
DAV: 19 -0.847233780086E+03 -0.56176E-03 -0.41577E-05 2715 0.212E-02 0.735E-03
DAV: 20 -0.847233874301E+03 -0.94215E-04 -0.32685E-05 2706 0.145E-02 0.697E-03
DAV: 21 -0.847233906044E+03 -0.31743E-04 -0.33774E-06 2004 0.421E-03 0.594E-03
DAV: 22 -0.847233926015E+03 -0.19971E-04 -0.20327E-06 1986 0.327E-03 0.276E-03
DAV: 23 -0.847233935381E+03 -0.93658E-05 -0.15857E-06 1986 0.310E-03
1 F= -.84723394E+03 E0= -.84723780E+03 d E =0.115958E-01