./iterations/neb0_image05_iter55_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 0.422843076442E+04 0.42284E+04 -0.23877E+05 2901 0.117E+03
DAV: 2 -0.428373889637E+03 -0.46568E+04 -0.45613E+04 3360 0.329E+02
DAV: 3 -0.942335765205E+03 -0.51396E+03 -0.51170E+03 3120 0.117E+02
DAV: 4 -0.954644283113E+03 -0.12309E+02 -0.12261E+02 3192 0.196E+01
DAV: 5 -0.955048525249E+03 -0.40424E+00 -0.40370E+00 3183 0.321E+00 0.811E+01
DAV: 6 -0.846973863079E+03 0.10807E+03 -0.46984E+02 3057 0.347E+01 0.375E+01
DAV: 7 -0.846455825978E+03 0.51804E+00 -0.14631E+01 3552 0.613E+00 0.146E+01
DAV: 8 -0.846083238858E+03 0.37259E+00 -0.10322E+00 3156 0.252E+00 0.601E+00
DAV: 9 -0.845988247118E+03 0.94992E-01 -0.55772E-01 3453 0.189E+00 0.105E+00
DAV: 10 -0.845965998498E+03 0.22249E-01 -0.83936E-02 3255 0.690E-01 0.108E+00
DAV: 11 -0.845959446916E+03 0.65516E-02 -0.46858E-02 3246 0.528E-01 0.104E+00
DAV: 12 -0.845944371568E+03 0.15075E-01 -0.28694E-02 3741 0.553E-01 0.819E-01
DAV: 13 -0.845927546245E+03 0.16825E-01 -0.12322E-02 3516 0.525E-01 0.824E-01
DAV: 14 -0.845925637581E+03 0.19087E-02 -0.84077E-03 3039 0.179E-01 0.717E-01
DAV: 15 -0.845924010134E+03 0.16274E-02 -0.35930E-04 3201 0.612E-02 0.723E-01
DAV: 16 -0.845920309187E+03 0.37009E-02 -0.66145E-04 4371 0.124E-01 0.713E-01
DAV: 17 -0.845913841534E+03 0.64677E-02 -0.44850E-02 4371 0.551E-01 0.797E-01
DAV: 18 -0.845910392371E+03 0.34492E-02 -0.13318E-02 3156 0.271E-01 0.691E-01
DAV: 19 -0.845907575676E+03 0.28167E-02 -0.17700E-02 3912 0.246E-01 0.504E-01
DAV: 20 -0.845916704306E+03 -0.91286E-02 -0.62435E-02 4137 0.490E-01 0.612E-01
DAV: 21 -0.845907650966E+03 0.90533E-02 -0.42140E-02 3516 0.629E-01 0.414E-01
DAV: 22 -0.845907936188E+03 -0.28522E-03 -0.76523E-03 3075 0.169E-01 0.270E-01
DAV: 23 -0.845909281081E+03 -0.13449E-02 -0.29289E-03 3255 0.119E-01 0.206E-01
DAV: 24 -0.845911837164E+03 -0.25561E-02 -0.27858E-03 3066 0.117E-01 0.169E-01
DAV: 25 -0.845914122260E+03 -0.22851E-02 -0.22837E-03 3264 0.113E-01 0.200E-01
DAV: 26 -0.845915360571E+03 -0.12383E-02 -0.13188E-03 3192 0.874E-02 0.142E-01
DAV: 27 -0.845917524657E+03 -0.21641E-02 -0.26848E-03 3642 0.135E-01 0.236E-01
DAV: 28 -0.845917569770E+03 -0.45113E-04 -0.13020E-03 3435 0.786E-02 0.153E-01
DAV: 29 -0.845917652204E+03 -0.82434E-04 -0.27433E-04 3165 0.415E-02 0.100E-01
DAV: 30 -0.845918052533E+03 -0.40033E-03 -0.10602E-04 3084 0.220E-02 0.107E-01
DAV: 31 -0.845918548547E+03 -0.49601E-03 -0.92702E-04 3606 0.883E-02 0.540E-02
DAV: 32 -0.845918757188E+03 -0.20864E-03 -0.30144E-04 3102 0.362E-02 0.376E-02
DAV: 33 -0.845918763736E+03 -0.65482E-05 -0.53882E-05 2760 0.187E-02
1 F= -.84591876E+03 E0= -.84596503E+03 d E =0.138803E+00