iterations/neb0_image09_iter56_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 0.423646677525E+04 0.42365E+04 -0.23863E+05 2892 0.117E+03
DAV: 2 -0.427760504659E+03 -0.46642E+04 -0.45642E+04 3366 0.329E+02
DAV: 3 -0.942918699850E+03 -0.51516E+03 -0.51298E+03 3120 0.118E+02
DAV: 4 -0.955216966172E+03 -0.12298E+02 -0.12253E+02 3183 0.196E+01
DAV: 5 -0.955621051599E+03 -0.40409E+00 -0.40354E+00 3183 0.322E+00 0.813E+01
DAV: 6 -0.847637494884E+03 0.10798E+03 -0.47126E+02 3066 0.348E+01 0.376E+01
DAV: 7 -0.847072139428E+03 0.56536E+00 -0.14704E+01 3507 0.627E+00 0.148E+01
DAV: 8 -0.846731401597E+03 0.34074E+00 -0.17939E+00 3255 0.360E+00 0.608E+00
DAV: 9 -0.846648653458E+03 0.82748E-01 -0.69646E-01 3219 0.205E+00 0.157E+00
DAV: 10 -0.846635783197E+03 0.12870E-01 -0.16516E-01 3561 0.127E+00 0.125E+00
DAV: 11 -0.846597874670E+03 0.37909E-01 -0.52727E-02 3453 0.794E-01 0.788E-01
DAV: 12 -0.846600981306E+03 -0.31066E-02 -0.18126E-01 4047 0.101E+00 0.128E+00
DAV: 13 -0.846583317204E+03 0.17664E-01 -0.13683E-01 3588 0.707E-01 0.593E-01
DAV: 14 -0.846576809899E+03 0.65073E-02 -0.32650E-02 3066 0.411E-01 0.313E-01
DAV: 15 -0.846575087833E+03 0.17221E-02 -0.12710E-02 3165 0.304E-01 0.277E-01
DAV: 16 -0.846575633024E+03 -0.54519E-03 -0.63306E-03 3228 0.264E-01 0.402E-01
DAV: 17 -0.846574603123E+03 0.10299E-02 -0.11597E-02 3237 0.230E-01 0.162E-01
DAV: 18 -0.846576528313E+03 -0.19252E-02 -0.29719E-03 3075 0.127E-01 0.975E-02
DAV: 19 -0.846579178063E+03 -0.26497E-02 -0.16469E-03 3156 0.116E-01 0.823E-02
DAV: 20 -0.846583006611E+03 -0.38285E-02 -0.13449E-03 3066 0.961E-02 0.105E-01
DAV: 21 -0.846584468832E+03 -0.14622E-02 -0.13534E-03 3174 0.782E-02 0.532E-02
DAV: 22 -0.846585627619E+03 -0.11588E-02 -0.25436E-04 3093 0.326E-02 0.332E-02
DAV: 23 -0.846586468652E+03 -0.84103E-03 -0.70744E-05 3021 0.189E-02 0.192E-02
DAV: 24 -0.846586969491E+03 -0.50084E-03 -0.41172E-05 2355 0.175E-02 0.138E-02
DAV: 25 -0.846587321654E+03 -0.35216E-03 -0.32931E-05 1995 0.190E-02 0.899E-03
DAV: 26 -0.846587418784E+03 -0.97130E-04 -0.16217E-05 1977 0.838E-03 0.578E-03
DAV: 27 -0.846587435212E+03 -0.16428E-04 -0.32041E-06 2013 0.352E-03 0.492E-03
DAV: 28 -0.846587468391E+03 -0.33179E-04 -0.25587E-06 1941 0.319E-03 0.377E-03
DAV: 29 -0.846587499183E+03 -0.30792E-04 -0.19764E-06 1959 0.406E-03 0.241E-03
DAV: 30 -0.846587504451E+03 -0.52686E-05 -0.12694E-06 2013 0.318E-03
1 F= -.84658750E+03 E0= -.84663721E+03 d E =0.149127E+00