iterations/neb0_image02_iter59_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 0.423382541331E+04 0.42338E+04 -0.23866E+05 2892 0.117E+03
DAV: 2 -0.430498388777E+03 -0.46643E+04 -0.45629E+04 3366 0.329E+02
DAV: 3 -0.943379921257E+03 -0.51288E+03 -0.51067E+03 3120 0.117E+02
DAV: 4 -0.955574028554E+03 -0.12194E+02 -0.12149E+02 3183 0.195E+01
DAV: 5 -0.955974278619E+03 -0.40025E+00 -0.39970E+00 3192 0.320E+00 0.813E+01
DAV: 6 -0.847934847529E+03 0.10804E+03 -0.47062E+02 3066 0.347E+01 0.376E+01
DAV: 7 -0.847470041038E+03 0.46481E+00 -0.14422E+01 3534 0.608E+00 0.146E+01
DAV: 8 -0.847135798799E+03 0.33424E+00 -0.95871E-01 3165 0.236E+00 0.593E+00
DAV: 9 -0.847089560882E+03 0.46238E-01 -0.40824E-01 3192 0.151E+00 0.855E-01
DAV: 10 -0.847096607058E+03 -0.70462E-02 -0.72489E-02 3102 0.603E-01 0.593E-01
DAV: 11 -0.847096729535E+03 -0.12248E-03 -0.66485E-03 3120 0.207E-01 0.338E-01
DAV: 12 -0.847098365816E+03 -0.16363E-02 -0.70095E-03 3048 0.240E-01 0.118E-01
DAV: 13 -0.847101942593E+03 -0.35768E-02 -0.43786E-03 3237 0.209E-01 0.135E-01
DAV: 14 -0.847106151418E+03 -0.42088E-02 -0.28886E-03 3111 0.141E-01 0.938E-02
DAV: 15 -0.847110888802E+03 -0.47374E-02 -0.11226E-03 3147 0.825E-02 0.337E-02
DAV: 16 -0.847113332235E+03 -0.24434E-02 -0.43562E-04 3102 0.482E-02 0.367E-02
DAV: 17 -0.847114424923E+03 -0.10927E-02 -0.20167E-04 3084 0.353E-02 0.248E-02
DAV: 18 -0.847115116882E+03 -0.69196E-03 -0.30148E-05 2445 0.190E-02 0.134E-02
DAV: 19 -0.847115676283E+03 -0.55940E-03 -0.38847E-05 2679 0.211E-02 0.689E-03
DAV: 20 -0.847115782257E+03 -0.10597E-03 -0.30263E-05 2634 0.142E-02 0.643E-03
DAV: 21 -0.847115819920E+03 -0.37663E-04 -0.34721E-06 2004 0.449E-03 0.572E-03
DAV: 22 -0.847115839608E+03 -0.19688E-04 -0.20459E-06 1995 0.333E-03 0.267E-03
DAV: 23 -0.847115847982E+03 -0.83741E-05 -0.16657E-06 1986 0.311E-03
1 F= -.84711585E+03 E0= -.84711971E+03 d E =0.115958E-01