iterations/neb0_image06_iter43_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 0.424015865138E+04 0.42402E+04 -0.23863E+05 2892 0.117E+03
DAV: 2 -0.428225546957E+03 -0.46684E+04 -0.45719E+04 3366 0.329E+02
DAV: 3 -0.942339100375E+03 -0.51411E+03 -0.51187E+03 3120 0.117E+02
DAV: 4 -0.954605018186E+03 -0.12266E+02 -0.12220E+02 3192 0.196E+01
DAV: 5 -0.955007031006E+03 -0.40201E+00 -0.40147E+00 3183 0.320E+00 0.811E+01
DAV: 6 -0.846972142907E+03 0.10803E+03 -0.47006E+02 3057 0.347E+01 0.375E+01
DAV: 7 -0.846502357112E+03 0.46979E+00 -0.14626E+01 3543 0.608E+00 0.146E+01
DAV: 8 -0.846146812368E+03 0.35554E+00 -0.96813E-01 3147 0.235E+00 0.596E+00
DAV: 9 -0.846074250575E+03 0.72562E-01 -0.42825E-01 3183 0.149E+00 0.867E-01
DAV: 10 -0.846069275765E+03 0.49748E-02 -0.68569E-02 3120 0.588E-01 0.575E-01
DAV: 11 -0.846062759199E+03 0.65166E-02 -0.68051E-03 3147 0.230E-01 0.314E-01
DAV: 12 -0.846056756131E+03 0.60031E-02 -0.73833E-03 3120 0.280E-01 0.125E-01
DAV: 13 -0.846056341266E+03 0.41487E-03 -0.53627E-03 3093 0.257E-01 0.148E-01
DAV: 14 -0.846059614238E+03 -0.32730E-02 -0.37752E-03 3057 0.181E-01 0.100E-01
DAV: 15 -0.846064515611E+03 -0.49014E-02 -0.19057E-03 3507 0.156E-01 0.663E-02
DAV: 16 -0.846065630246E+03 -0.11146E-02 -0.11135E-03 3111 0.881E-02 0.837E-02
DAV: 17 -0.846065695639E+03 -0.65394E-04 -0.23204E-04 3273 0.446E-02 0.756E-02
DAV: 18 -0.846066036622E+03 -0.34098E-03 -0.28422E-04 3633 0.527E-02 0.689E-02
DAV: 19 -0.846066700478E+03 -0.66386E-03 -0.31699E-04 3813 0.681E-02 0.561E-02
DAV: 20 -0.846067936183E+03 -0.12357E-02 -0.55840E-04 4137 0.119E-01 0.529E-02
DAV: 21 -0.846069469210E+03 -0.15330E-02 -0.17317E-03 4299 0.194E-01 0.105E-01
DAV: 22 -0.846069131710E+03 0.33750E-03 -0.12235E-03 3201 0.121E-01 0.972E-02
DAV: 23 -0.846069157439E+03 -0.25729E-04 -0.24271E-04 3165 0.248E-02 0.842E-02
DAV: 24 -0.846069121494E+03 0.35945E-04 -0.55685E-05 2877 0.407E-02 0.736E-02
DAV: 25 -0.846068990690E+03 0.13080E-03 -0.24324E-03 4812 0.250E-01 0.944E-02
DAV: 26 -0.846069179838E+03 -0.18915E-03 -0.13789E-03 3138 0.533E-02 0.719E-02
DAV: 27 -0.846069162996E+03 0.16842E-04 -0.17456E-05 2508 0.729E-03 0.720E-02
DAV: 28 -0.846069148307E+03 0.14689E-04 -0.37086E-06 2022 0.541E-03 0.734E-02
DAV: 29 -0.846069454788E+03 -0.30648E-03 -0.21819E-04 3993 0.603E-02 0.703E-02
DAV: 30 -0.846069638977E+03 -0.18419E-03 -0.27305E-04 3219 0.454E-02 0.838E-02
DAV: 31 -0.846069663080E+03 -0.24103E-04 -0.57832E-05 2949 0.127E-02 0.823E-02
DAV: 32 -0.846069666952E+03 -0.38726E-05 -0.56712E-07 1950 0.274E-03
1 F= -.84606967E+03 E0= -.84607485E+03 d E =0.155600E-01