./iterations/neb0_image03_iter47_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 0.423606622744E+04 0.42361E+04 -0.23867E+05 2892 0.117E+03
DAV: 2 -0.430157365661E+03 -0.46662E+04 -0.45667E+04 3363 0.329E+02
DAV: 3 -0.943086251898E+03 -0.51293E+03 -0.51072E+03 3120 0.117E+02
DAV: 4 -0.955319411353E+03 -0.12233E+02 -0.12187E+02 3192 0.195E+01
DAV: 5 -0.955721782887E+03 -0.40237E+00 -0.40184E+00 3210 0.321E+00 0.813E+01
DAV: 6 -0.847615347983E+03 0.10811E+03 -0.47056E+02 3057 0.347E+01 0.376E+01
DAV: 7 -0.847152015200E+03 0.46333E+00 -0.14487E+01 3543 0.611E+00 0.146E+01
DAV: 8 -0.846818743471E+03 0.33327E+00 -0.96760E-01 3156 0.237E+00 0.594E+00
DAV: 9 -0.846773324456E+03 0.45419E-01 -0.40872E-01 3192 0.152E+00 0.855E-01
DAV: 10 -0.846780106043E+03 -0.67816E-02 -0.75408E-02 3120 0.616E-01 0.601E-01
DAV: 11 -0.846780012445E+03 0.93598E-04 -0.67409E-03 3129 0.208E-01 0.347E-01
DAV: 12 -0.846781346683E+03 -0.13342E-02 -0.70754E-03 3057 0.242E-01 0.120E-01
DAV: 13 -0.846784919034E+03 -0.35724E-02 -0.44796E-03 3237 0.214E-01 0.136E-01
DAV: 14 -0.846789259184E+03 -0.43401E-02 -0.30838E-03 3075 0.147E-01 0.960E-02
DAV: 15 -0.846793893190E+03 -0.46340E-02 -0.11234E-03 3174 0.833E-02 0.343E-02
DAV: 16 -0.846796467116E+03 -0.25739E-02 -0.45383E-04 3084 0.501E-02 0.376E-02
DAV: 17 -0.846797553228E+03 -0.10861E-02 -0.23171E-04 3147 0.382E-02 0.261E-02
DAV: 18 -0.846798210381E+03 -0.65715E-03 -0.31575E-05 2517 0.196E-02 0.143E-02
DAV: 19 -0.846798803984E+03 -0.59360E-03 -0.41343E-05 2679 0.223E-02 0.708E-03
DAV: 20 -0.846798915093E+03 -0.11111E-03 -0.33362E-05 2724 0.146E-02 0.675E-03
DAV: 21 -0.846798958238E+03 -0.43145E-04 -0.33116E-06 2004 0.459E-03 0.584E-03
DAV: 22 -0.846798980764E+03 -0.22526E-04 -0.22695E-06 1986 0.344E-03 0.260E-03
DAV: 23 -0.846798990291E+03 -0.95265E-05 -0.15599E-06 1986 0.309E-03
1 F= -.84679899E+03 E0= -.84680286E+03 d E =0.115959E-01