iterations/neb0_image01_iter51_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 0.423146965915E+04 0.42315E+04 -0.23863E+05 2892 0.117E+03
DAV: 2 -0.430677603091E+03 -0.46621E+04 -0.45591E+04 3360 0.329E+02
DAV: 3 -0.943465094787E+03 -0.51279E+03 -0.51057E+03 3120 0.117E+02
DAV: 4 -0.955677554561E+03 -0.12212E+02 -0.12167E+02 3183 0.195E+01
DAV: 5 -0.956078805563E+03 -0.40125E+00 -0.40070E+00 3192 0.320E+00 0.812E+01
DAV: 6 -0.848034905726E+03 0.10804E+03 -0.47098E+02 3066 0.347E+01 0.376E+01
DAV: 7 -0.847571314516E+03 0.46359E+00 -0.14373E+01 3543 0.606E+00 0.146E+01
DAV: 8 -0.847235573375E+03 0.33574E+00 -0.95678E-01 3147 0.237E+00 0.592E+00
DAV: 9 -0.847190836547E+03 0.44737E-01 -0.41002E-01 3192 0.151E+00 0.857E-01
DAV: 10 -0.847197453920E+03 -0.66174E-02 -0.70521E-02 3120 0.596E-01 0.589E-01
DAV: 11 -0.847197355223E+03 0.98697E-04 -0.64941E-03 3120 0.208E-01 0.332E-01
DAV: 12 -0.847198890812E+03 -0.15356E-02 -0.70193E-03 3048 0.243E-01 0.117E-01
DAV: 13 -0.847202299390E+03 -0.34086E-02 -0.43127E-03 3192 0.208E-01 0.134E-01
DAV: 14 -0.847206251447E+03 -0.39521E-02 -0.27881E-03 3138 0.137E-01 0.938E-02
DAV: 15 -0.847211117041E+03 -0.48656E-02 -0.12209E-03 3057 0.871E-02 0.361E-02
DAV: 16 -0.847213300319E+03 -0.21833E-02 -0.40297E-04 3147 0.476E-02 0.365E-02
DAV: 17 -0.847214359202E+03 -0.10589E-02 -0.19318E-04 3084 0.334E-02 0.249E-02
DAV: 18 -0.847215082642E+03 -0.72344E-03 -0.26997E-05 2337 0.185E-02 0.134E-02
DAV: 19 -0.847215628870E+03 -0.54623E-03 -0.41370E-05 2706 0.211E-02 0.712E-03
DAV: 20 -0.847215720619E+03 -0.91749E-04 -0.31082E-05 2652 0.141E-02 0.678E-03
DAV: 21 -0.847215754018E+03 -0.33399E-04 -0.33682E-06 2004 0.426E-03 0.587E-03
DAV: 22 -0.847215774024E+03 -0.20006E-04 -0.21057E-06 1995 0.344E-03 0.270E-03
DAV: 23 -0.847215782167E+03 -0.81425E-05 -0.16742E-06 1986 0.313E-03
1 F= -.84721578E+03 E0= -.84721965E+03 d E =0.115958E-01