iterations/neb0_image03_iter60_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 0.423618907529E+04 0.42362E+04 -0.23868E+05 2892 0.117E+03
DAV: 2 -0.430183905017E+03 -0.46664E+04 -0.45667E+04 3363 0.329E+02
DAV: 3 -0.943130879202E+03 -0.51295E+03 -0.51074E+03 3120 0.117E+02
DAV: 4 -0.955361351730E+03 -0.12230E+02 -0.12185E+02 3183 0.195E+01
DAV: 5 -0.955763731737E+03 -0.40238E+00 -0.40185E+00 3210 0.321E+00 0.813E+01
DAV: 6 -0.847696477787E+03 0.10807E+03 -0.47045E+02 3057 0.347E+01 0.376E+01
DAV: 7 -0.847232107381E+03 0.46437E+00 -0.14464E+01 3534 0.610E+00 0.146E+01
DAV: 8 -0.846898960829E+03 0.33315E+00 -0.96309E-01 3165 0.236E+00 0.593E+00
DAV: 9 -0.846853837272E+03 0.45124E-01 -0.40718E-01 3192 0.152E+00 0.855E-01
DAV: 10 -0.846860640756E+03 -0.68035E-02 -0.74186E-02 3129 0.610E-01 0.598E-01
DAV: 11 -0.846860565937E+03 0.74819E-04 -0.66675E-03 3120 0.207E-01 0.344E-01
DAV: 12 -0.846862009508E+03 -0.14436E-02 -0.70387E-03 3075 0.241E-01 0.119E-01
DAV: 13 -0.846865681824E+03 -0.36723E-02 -0.44604E-03 3246 0.211E-01 0.136E-01
DAV: 14 -0.846870044798E+03 -0.43630E-02 -0.29754E-03 3075 0.143E-01 0.950E-02
DAV: 15 -0.846874765530E+03 -0.47207E-02 -0.11220E-03 3174 0.827E-02 0.339E-02
DAV: 16 -0.846877278771E+03 -0.25132E-02 -0.45160E-04 3093 0.498E-02 0.375E-02
DAV: 17 -0.846878342391E+03 -0.10636E-02 -0.21983E-04 3147 0.373E-02 0.256E-02
DAV: 18 -0.846879016595E+03 -0.67420E-03 -0.31446E-05 2499 0.195E-02 0.137E-02
DAV: 19 -0.846879604605E+03 -0.58801E-03 -0.39861E-05 2670 0.219E-02 0.700E-03
DAV: 20 -0.846879714906E+03 -0.11030E-03 -0.32032E-05 2706 0.143E-02 0.647E-03
DAV: 21 -0.846879756925E+03 -0.42019E-04 -0.31623E-06 1995 0.443E-03 0.566E-03
DAV: 22 -0.846879779782E+03 -0.22858E-04 -0.21557E-06 1995 0.339E-03 0.248E-03
DAV: 23 -0.846879789062E+03 -0.92793E-05 -0.15404E-06 1986 0.312E-03
1 F= -.84687979E+03 E0= -.84688365E+03 d E =0.115959E-01