iterations/neb0_image03_iter48_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 0.423599824206E+04 0.42360E+04 -0.23867E+05 2892 0.117E+03
DAV: 2 -0.430163114332E+03 -0.46662E+04 -0.45667E+04 3363 0.329E+02
DAV: 3 -0.943087645108E+03 -0.51292E+03 -0.51071E+03 3120 0.117E+02
DAV: 4 -0.955320766643E+03 -0.12233E+02 -0.12187E+02 3192 0.195E+01
DAV: 5 -0.955723137246E+03 -0.40237E+00 -0.40184E+00 3210 0.321E+00 0.813E+01
DAV: 6 -0.847615065562E+03 0.10811E+03 -0.47057E+02 3057 0.347E+01 0.376E+01
DAV: 7 -0.847152523253E+03 0.46254E+00 -0.14500E+01 3543 0.612E+00 0.146E+01
DAV: 8 -0.846819724058E+03 0.33280E+00 -0.97039E-01 3156 0.237E+00 0.594E+00
DAV: 9 -0.846774411538E+03 0.45313E-01 -0.40839E-01 3192 0.152E+00 0.855E-01
DAV: 10 -0.846781198635E+03 -0.67871E-02 -0.75433E-02 3129 0.616E-01 0.601E-01
DAV: 11 -0.846781116260E+03 0.82375E-04 -0.67185E-03 3129 0.208E-01 0.347E-01
DAV: 12 -0.846782459279E+03 -0.13430E-02 -0.70824E-03 3057 0.242E-01 0.120E-01
DAV: 13 -0.846786012176E+03 -0.35529E-02 -0.44592E-03 3237 0.213E-01 0.137E-01
DAV: 14 -0.846790320461E+03 -0.43083E-02 -0.30714E-03 3075 0.147E-01 0.962E-02
DAV: 15 -0.846794914923E+03 -0.45945E-02 -0.11039E-03 3165 0.827E-02 0.342E-02
DAV: 16 -0.846797534574E+03 -0.26197E-02 -0.46378E-04 3084 0.505E-02 0.375E-02
DAV: 17 -0.846798636285E+03 -0.11017E-02 -0.23197E-04 3147 0.384E-02 0.261E-02
DAV: 18 -0.846799283917E+03 -0.64763E-03 -0.31656E-05 2508 0.195E-02 0.144E-02
DAV: 19 -0.846799875486E+03 -0.59157E-03 -0.42215E-05 2688 0.224E-02 0.704E-03
DAV: 20 -0.846799985681E+03 -0.11019E-03 -0.33250E-05 2742 0.145E-02 0.691E-03
DAV: 21 -0.846800029235E+03 -0.43554E-04 -0.32859E-06 2004 0.461E-03 0.588E-03
DAV: 22 -0.846800051698E+03 -0.22463E-04 -0.23616E-06 1986 0.349E-03 0.261E-03
DAV: 23 -0.846800061069E+03 -0.93714E-05 -0.15468E-06 1986 0.304E-03
1 F= -.84680006E+03 E0= -.84680393E+03 d E =0.115959E-01