iterations/neb0_image01_iter42_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 0.423176515250E+04 0.42318E+04 -0.23864E+05 2892 0.117E+03
DAV: 2 -0.430735046973E+03 -0.46625E+04 -0.45595E+04 3360 0.329E+02
DAV: 3 -0.943526814882E+03 -0.51279E+03 -0.51058E+03 3120 0.117E+02
DAV: 4 -0.955735910895E+03 -0.12209E+02 -0.12164E+02 3183 0.195E+01
DAV: 5 -0.956137429933E+03 -0.40152E+00 -0.40098E+00 3201 0.320E+00 0.813E+01
DAV: 6 -0.848032049467E+03 0.10811E+03 -0.47114E+02 3066 0.347E+01 0.376E+01
DAV: 7 -0.847564833385E+03 0.46722E+00 -0.14401E+01 3543 0.607E+00 0.146E+01
DAV: 8 -0.847229077370E+03 0.33576E+00 -0.95823E-01 3147 0.237E+00 0.593E+00
DAV: 9 -0.847184229376E+03 0.44848E-01 -0.40930E-01 3192 0.151E+00 0.856E-01
DAV: 10 -0.847190842646E+03 -0.66133E-02 -0.71408E-02 3120 0.598E-01 0.589E-01
DAV: 11 -0.847190713867E+03 0.12878E-03 -0.65119E-03 3120 0.207E-01 0.334E-01
DAV: 12 -0.847192207507E+03 -0.14936E-02 -0.70833E-03 3048 0.243E-01 0.118E-01
DAV: 13 -0.847195579309E+03 -0.33718E-02 -0.42831E-03 3201 0.207E-01 0.135E-01
DAV: 14 -0.847199516296E+03 -0.39370E-02 -0.28109E-03 3111 0.139E-01 0.943E-02
DAV: 15 -0.847204325717E+03 -0.48094E-02 -0.11743E-03 3066 0.862E-02 0.348E-02
DAV: 16 -0.847206621920E+03 -0.22962E-02 -0.42920E-04 3120 0.479E-02 0.366E-02
DAV: 17 -0.847207689880E+03 -0.10680E-02 -0.18475E-04 3084 0.335E-02 0.243E-02
DAV: 18 -0.847208413118E+03 -0.72324E-03 -0.28108E-05 2382 0.182E-02 0.133E-02
DAV: 19 -0.847208958542E+03 -0.54542E-03 -0.37789E-05 2670 0.205E-02 0.728E-03
DAV: 20 -0.847209055307E+03 -0.96765E-04 -0.31225E-05 2661 0.143E-02 0.652E-03
DAV: 21 -0.847209090653E+03 -0.35346E-04 -0.33762E-06 1995 0.445E-03 0.580E-03
DAV: 22 -0.847209110458E+03 -0.19805E-04 -0.20677E-06 1995 0.352E-03 0.270E-03
DAV: 23 -0.847209117963E+03 -0.75049E-05 -0.16064E-06 1995 0.305E-03
1 F= -.84720912E+03 E0= -.84721298E+03 d E =0.115958E-01