iterations/neb0_image02_iter32_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 0.423249667673E+04 0.42325E+04 -0.23865E+05 2892 0.117E+03
DAV: 2 -0.432283816966E+03 -0.46648E+04 -0.45642E+04 3375 0.329E+02
DAV: 3 -0.943387740338E+03 -0.51110E+03 -0.50893E+03 3120 0.117E+02
DAV: 4 -0.955513218299E+03 -0.12125E+02 -0.12081E+02 3183 0.195E+01
DAV: 5 -0.955911065874E+03 -0.39785E+00 -0.39732E+00 3201 0.319E+00 0.813E+01
DAV: 6 -0.847821178842E+03 0.10809E+03 -0.47097E+02 3066 0.347E+01 0.376E+01
DAV: 7 -0.847356478511E+03 0.46470E+00 -0.14393E+01 3543 0.608E+00 0.146E+01
DAV: 8 -0.847024061237E+03 0.33242E+00 -0.96169E-01 3165 0.237E+00 0.593E+00
DAV: 9 -0.846980471488E+03 0.43590E-01 -0.40981E-01 3192 0.151E+00 0.857E-01
DAV: 10 -0.846987735981E+03 -0.72645E-02 -0.72255E-02 3102 0.604E-01 0.594E-01
DAV: 11 -0.846987980513E+03 -0.24453E-03 -0.66169E-03 3120 0.209E-01 0.337E-01
DAV: 12 -0.846989675051E+03 -0.16945E-02 -0.68800E-03 3048 0.242E-01 0.117E-01
DAV: 13 -0.846993190440E+03 -0.35154E-02 -0.43330E-03 3228 0.210E-01 0.133E-01
DAV: 14 -0.846997219673E+03 -0.40292E-02 -0.28373E-03 3111 0.140E-01 0.935E-02
DAV: 15 -0.847001908744E+03 -0.46891E-02 -0.11560E-03 3102 0.844E-02 0.348E-02
DAV: 16 -0.847004208989E+03 -0.23002E-02 -0.40965E-04 3111 0.483E-02 0.367E-02
DAV: 17 -0.847005272111E+03 -0.10631E-02 -0.21510E-04 3093 0.356E-02 0.254E-02
DAV: 18 -0.847005952896E+03 -0.68078E-03 -0.29187E-05 2391 0.195E-02 0.134E-02
DAV: 19 -0.847006503265E+03 -0.55037E-03 -0.41688E-05 2697 0.216E-02 0.683E-03
DAV: 20 -0.847006601545E+03 -0.98280E-04 -0.28434E-05 2535 0.136E-02 0.639E-03
DAV: 21 -0.847006639757E+03 -0.38212E-04 -0.34754E-06 1995 0.449E-03 0.560E-03
DAV: 22 -0.847006660071E+03 -0.20313E-04 -0.21076E-06 1995 0.345E-03 0.261E-03
DAV: 23 -0.847006668505E+03 -0.84342E-05 -0.16607E-06 1986 0.316E-03
1 F= -.84700667E+03 E0= -.84701053E+03 d E =0.115958E-01