iterations/neb0_image04_iter78_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 0.423692335085E+04 0.42369E+04 -0.23866E+05 2892 0.117E+03
DAV: 2 -0.428724425326E+03 -0.46656E+04 -0.45687E+04 3351 0.329E+02
DAV: 3 -0.942874047715E+03 -0.51415E+03 -0.51191E+03 3120 0.117E+02
DAV: 4 -0.955203574642E+03 -0.12330E+02 -0.12283E+02 3183 0.196E+01
DAV: 5 -0.955608675633E+03 -0.40510E+00 -0.40455E+00 3201 0.321E+00 0.812E+01
DAV: 6 -0.847627910796E+03 0.10798E+03 -0.47034E+02 3066 0.347E+01 0.376E+01
DAV: 7 -0.847171643507E+03 0.45627E+00 -0.14423E+01 3534 0.609E+00 0.146E+01
DAV: 8 -0.846837803100E+03 0.33384E+00 -0.96327E-01 3165 0.236E+00 0.593E+00
DAV: 9 -0.846788199418E+03 0.49604E-01 -0.40662E-01 3192 0.150E+00 0.853E-01
DAV: 10 -0.846793294333E+03 -0.50949E-02 -0.73148E-02 3111 0.606E-01 0.595E-01
DAV: 11 -0.846792415089E+03 0.87924E-03 -0.65864E-03 3120 0.210E-01 0.341E-01
DAV: 12 -0.846792644924E+03 -0.22983E-03 -0.72437E-03 3057 0.247E-01 0.119E-01
DAV: 13 -0.846795405416E+03 -0.27605E-02 -0.44253E-03 3165 0.214E-01 0.138E-01
DAV: 14 -0.846799243851E+03 -0.38384E-02 -0.30546E-03 3120 0.145E-01 0.969E-02
DAV: 15 -0.846803884922E+03 -0.46411E-02 -0.11792E-03 3057 0.897E-02 0.359E-02
DAV: 16 -0.846806128764E+03 -0.22438E-02 -0.44320E-04 3102 0.502E-02 0.371E-02
DAV: 17 -0.846807306160E+03 -0.11774E-02 -0.21411E-04 3111 0.356E-02 0.251E-02
DAV: 18 -0.846808056166E+03 -0.75001E-03 -0.29321E-05 2427 0.188E-02 0.136E-02
DAV: 19 -0.846808636304E+03 -0.58014E-03 -0.40763E-05 2688 0.208E-02 0.723E-03
DAV: 20 -0.846808743728E+03 -0.10742E-03 -0.31246E-05 2697 0.140E-02 0.675E-03
DAV: 21 -0.846808783665E+03 -0.39937E-04 -0.33474E-06 2004 0.426E-03 0.606E-03
DAV: 22 -0.846808805009E+03 -0.21343E-04 -0.21967E-06 1986 0.331E-03 0.279E-03
DAV: 23 -0.846808812279E+03 -0.72707E-05 -0.16538E-06 1995 0.285E-03
1 F= -.84680881E+03 E0= -.84681268E+03 d E =0.115958E-01