iterations/neb0_image05_iter29_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 0.423625724765E+04 0.42363E+04 -0.23859E+05 2892 0.117E+03
DAV: 2 -0.424887451744E+03 -0.46611E+04 -0.45656E+04 3351 0.329E+02
DAV: 3 -0.941116259191E+03 -0.51623E+03 -0.51393E+03 3120 0.118E+02
DAV: 4 -0.953539854777E+03 -0.12424E+02 -0.12376E+02 3192 0.196E+01
DAV: 5 -0.953948934365E+03 -0.40908E+00 -0.40851E+00 3183 0.322E+00 0.810E+01
DAV: 6 -0.845820096481E+03 0.10813E+03 -0.47069E+02 3057 0.347E+01 0.375E+01
DAV: 7 -0.845394499869E+03 0.42560E+00 -0.14499E+01 3552 0.606E+00 0.145E+01
DAV: 8 -0.845055222004E+03 0.33928E+00 -0.96076E-01 3156 0.238E+00 0.597E+00
DAV: 9 -0.844991785573E+03 0.63436E-01 -0.42726E-01 3183 0.151E+00 0.858E-01
DAV: 10 -0.844988115548E+03 0.36700E-02 -0.68175E-02 3111 0.599E-01 0.581E-01
DAV: 11 -0.844981316381E+03 0.67992E-02 -0.71395E-03 3147 0.262E-01 0.349E-01
DAV: 12 -0.844969718619E+03 0.11598E-01 -0.10375E-02 4218 0.427E-01 0.184E-01
DAV: 13 -0.844974349557E+03 -0.46309E-02 -0.96391E-03 3714 0.472E-01 0.816E-01
DAV: 14 -0.844965807079E+03 0.85425E-02 -0.57068E-03 3075 0.227E-01 0.375E-01
DAV: 15 -0.844966316623E+03 -0.50954E-03 -0.27832E-03 3030 0.114E-01 0.153E-01
DAV: 16 -0.844968416962E+03 -0.21003E-02 -0.16726E-03 3228 0.226E-01 0.261E-01
DAV: 17 -0.844967980295E+03 0.43667E-03 -0.14243E-03 3147 0.963E-02 0.176E-01
DAV: 18 -0.844968177142E+03 -0.19685E-03 -0.24739E-04 3093 0.372E-02 0.142E-01
DAV: 19 -0.844970333184E+03 -0.21560E-02 -0.10178E-03 4020 0.154E-01 0.223E-01
DAV: 20 -0.844973831431E+03 -0.34982E-02 -0.97510E-04 3552 0.223E-01 0.131E-01
DAV: 21 -0.844975383663E+03 -0.15522E-02 -0.11437E-03 3903 0.230E-01 0.120E-01
DAV: 22 -0.844976159717E+03 -0.77605E-03 -0.12997E-03 3606 0.172E-01 0.980E-02
DAV: 23 -0.844978124836E+03 -0.19651E-02 -0.51384E-04 4362 0.272E-01 0.127E-01
DAV: 24 -0.844982066739E+03 -0.39419E-02 -0.20470E-03 4497 0.554E-01 0.181E-01
DAV: 25 -0.844980003117E+03 0.20636E-02 -0.16273E-03 3462 0.359E-01 0.157E-01
DAV: 26 -0.844978946322E+03 0.10568E-02 -0.17178E-03 4533 0.353E-01 0.907E-02
DAV: 27 -0.844978737152E+03 0.20917E-03 -0.19799E-03 4434 0.459E-01 0.819E-02
DAV: 28 -0.844978431192E+03 0.30596E-03 -0.26613E-03 3291 0.218E-01 0.114E-01
DAV: 29 -0.844978604051E+03 -0.17286E-03 -0.12295E-03 3075 0.639E-02 0.109E-01
DAV: 30 -0.844978606670E+03 -0.26183E-05 -0.29070E-05 2517 0.914E-03
1 F= -.84497861E+03 E0= -.84499048E+03 d E =0.356115E-01