./iterations/neb0_image03_iter66_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 0.423680242909E+04 0.42368E+04 -0.23868E+05 2892 0.117E+03
DAV: 2 -0.431320677767E+03 -0.46681E+04 -0.45687E+04 3372 0.329E+02
DAV: 3 -0.943258280335E+03 -0.51194E+03 -0.50975E+03 3120 0.117E+02
DAV: 4 -0.955414685359E+03 -0.12156E+02 -0.12111E+02 3183 0.195E+01
DAV: 5 -0.955813455763E+03 -0.39877E+00 -0.39824E+00 3201 0.319E+00 0.813E+01
DAV: 6 -0.847748641129E+03 0.10806E+03 -0.47039E+02 3048 0.347E+01 0.377E+01
DAV: 7 -0.847279390481E+03 0.46925E+00 -0.14453E+01 3534 0.611E+00 0.146E+01
DAV: 8 -0.846944703606E+03 0.33469E+00 -0.96705E-01 3156 0.237E+00 0.593E+00
DAV: 9 -0.846897554264E+03 0.47149E-01 -0.40685E-01 3192 0.152E+00 0.854E-01
DAV: 10 -0.846904264976E+03 -0.67107E-02 -0.74392E-02 3129 0.612E-01 0.598E-01
DAV: 11 -0.846904217727E+03 0.47249E-04 -0.67379E-03 3120 0.209E-01 0.342E-01
DAV: 12 -0.846905687715E+03 -0.14700E-02 -0.69876E-03 3084 0.242E-01 0.119E-01
DAV: 13 -0.846909433482E+03 -0.37458E-02 -0.45528E-03 3264 0.213E-01 0.136E-01
DAV: 14 -0.846913865012E+03 -0.44315E-02 -0.29855E-03 3075 0.143E-01 0.946E-02
DAV: 15 -0.846918490538E+03 -0.46255E-02 -0.10728E-03 3183 0.800E-02 0.334E-02
DAV: 16 -0.846921084269E+03 -0.25937E-02 -0.46011E-04 3075 0.495E-02 0.371E-02
DAV: 17 -0.846922182139E+03 -0.10979E-02 -0.21678E-04 3120 0.370E-02 0.254E-02
DAV: 18 -0.846922864019E+03 -0.68188E-03 -0.31693E-05 2490 0.195E-02 0.139E-02
DAV: 19 -0.846923439646E+03 -0.57563E-03 -0.40388E-05 2679 0.217E-02 0.685E-03
DAV: 20 -0.846923558655E+03 -0.11901E-03 -0.31748E-05 2688 0.147E-02 0.663E-03
DAV: 21 -0.846923597991E+03 -0.39336E-04 -0.35726E-06 2004 0.462E-03 0.586E-03
DAV: 22 -0.846923617356E+03 -0.19365E-04 -0.20136E-06 1986 0.319E-03 0.280E-03
DAV: 23 -0.846923626840E+03 -0.94843E-05 -0.16031E-06 1986 0.302E-03
1 F= -.84692363E+03 E0= -.84692749E+03 d E =0.115959E-01