iterations/neb0_image01_iter41_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 0.423171693383E+04 0.42317E+04 -0.23864E+05 2892 0.117E+03
DAV: 2 -0.430736564053E+03 -0.46625E+04 -0.45594E+04 3360 0.329E+02
DAV: 3 -0.943522898069E+03 -0.51279E+03 -0.51058E+03 3120 0.117E+02
DAV: 4 -0.955732043350E+03 -0.12209E+02 -0.12164E+02 3183 0.195E+01
DAV: 5 -0.956133562307E+03 -0.40152E+00 -0.40098E+00 3201 0.320E+00 0.813E+01
DAV: 6 -0.848028287462E+03 0.10811E+03 -0.47114E+02 3066 0.347E+01 0.376E+01
DAV: 7 -0.847561395017E+03 0.46689E+00 -0.14395E+01 3543 0.606E+00 0.146E+01
DAV: 8 -0.847225760005E+03 0.33564E+00 -0.95798E-01 3147 0.237E+00 0.593E+00
DAV: 9 -0.847181169163E+03 0.44591E-01 -0.40950E-01 3192 0.151E+00 0.856E-01
DAV: 10 -0.847187796471E+03 -0.66273E-02 -0.71071E-02 3120 0.597E-01 0.589E-01
DAV: 11 -0.847187682714E+03 0.11376E-03 -0.64969E-03 3120 0.207E-01 0.334E-01
DAV: 12 -0.847189193078E+03 -0.15104E-02 -0.70649E-03 3039 0.243E-01 0.117E-01
DAV: 13 -0.847192568281E+03 -0.33752E-02 -0.42808E-03 3210 0.207E-01 0.134E-01
DAV: 14 -0.847196496741E+03 -0.39285E-02 -0.28006E-03 3111 0.138E-01 0.941E-02
DAV: 15 -0.847201317490E+03 -0.48207E-02 -0.11865E-03 3066 0.866E-02 0.351E-02
DAV: 16 -0.847203579451E+03 -0.22620E-02 -0.42316E-04 3120 0.478E-02 0.366E-02
DAV: 17 -0.847204641874E+03 -0.10624E-02 -0.18643E-04 3084 0.334E-02 0.243E-02
DAV: 18 -0.847205365474E+03 -0.72360E-03 -0.27874E-05 2373 0.182E-02 0.133E-02
DAV: 19 -0.847205908642E+03 -0.54317E-03 -0.37822E-05 2670 0.205E-02 0.730E-03
DAV: 20 -0.847206004947E+03 -0.96305E-04 -0.31454E-05 2679 0.143E-02 0.659E-03
DAV: 21 -0.847206039641E+03 -0.34694E-04 -0.33542E-06 1995 0.441E-03 0.582E-03
DAV: 22 -0.847206059331E+03 -0.19690E-04 -0.20750E-06 1995 0.350E-03 0.270E-03
DAV: 23 -0.847206066937E+03 -0.76060E-05 -0.15846E-06 1986 0.303E-03
1 F= -.84720607E+03 E0= -.84720993E+03 d E =0.115958E-01