iterations/neb0_image01_iter28_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 0.423119792968E+04 0.42312E+04 -0.23864E+05 2892 0.117E+03
DAV: 2 -0.430891559653E+03 -0.46621E+04 -0.45589E+04 3360 0.329E+02
DAV: 3 -0.943513451996E+03 -0.51262E+03 -0.51042E+03 3120 0.117E+02
DAV: 4 -0.955717320585E+03 -0.12204E+02 -0.12158E+02 3183 0.195E+01
DAV: 5 -0.956118754257E+03 -0.40143E+00 -0.40089E+00 3201 0.320E+00 0.812E+01
DAV: 6 -0.848001283569E+03 0.10812E+03 -0.47122E+02 3066 0.347E+01 0.376E+01
DAV: 7 -0.847530873129E+03 0.47041E+00 -0.14417E+01 3543 0.608E+00 0.146E+01
DAV: 8 -0.847196096314E+03 0.33478E+00 -0.96235E-01 3156 0.237E+00 0.593E+00
DAV: 9 -0.847151552851E+03 0.44543E-01 -0.41040E-01 3192 0.150E+00 0.857E-01
DAV: 10 -0.847158305201E+03 -0.67524E-02 -0.70362E-02 3129 0.595E-01 0.588E-01
DAV: 11 -0.847158275699E+03 0.29503E-04 -0.64766E-03 3120 0.209E-01 0.332E-01
DAV: 12 -0.847159872115E+03 -0.15964E-02 -0.69661E-03 3039 0.242E-01 0.117E-01
DAV: 13 -0.847163242213E+03 -0.33701E-02 -0.42054E-03 3183 0.205E-01 0.133E-01
DAV: 14 -0.847167158795E+03 -0.39166E-02 -0.27686E-03 3129 0.137E-01 0.931E-02
DAV: 15 -0.847172056088E+03 -0.48973E-02 -0.12245E-03 3066 0.895E-02 0.363E-02
DAV: 16 -0.847174209584E+03 -0.21535E-02 -0.41078E-04 3120 0.474E-02 0.358E-02
DAV: 17 -0.847175232621E+03 -0.10230E-02 -0.16864E-04 3075 0.316E-02 0.238E-02
DAV: 18 -0.847175980312E+03 -0.74769E-03 -0.26296E-05 2337 0.177E-02 0.131E-02
DAV: 19 -0.847176509754E+03 -0.52944E-03 -0.35508E-05 2634 0.202E-02 0.735E-03
DAV: 20 -0.847176611595E+03 -0.10184E-03 -0.34100E-05 2724 0.152E-02 0.699E-03
DAV: 21 -0.847176642219E+03 -0.30624E-04 -0.37797E-06 2004 0.463E-03 0.606E-03
DAV: 22 -0.847176660032E+03 -0.17813E-04 -0.20182E-06 1995 0.336E-03 0.299E-03
DAV: 23 -0.847176668453E+03 -0.84211E-05 -0.15884E-06 1977 0.306E-03
1 F= -.84717667E+03 E0= -.84718053E+03 d E =0.115958E-01