iterations/neb0_image05_iter10_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 0.422286248986E+04 0.42229E+04 -0.23844E+05 2892 0.117E+03
DAV: 2 -0.424622595509E+03 -0.46475E+04 -0.45518E+04 3369 0.329E+02
DAV: 3 -0.939082628590E+03 -0.51446E+03 -0.51213E+03 3120 0.118E+02
DAV: 4 -0.951494045094E+03 -0.12411E+02 -0.12365E+02 3201 0.196E+01
DAV: 5 -0.951898293619E+03 -0.40425E+00 -0.40374E+00 3183 0.320E+00 0.809E+01
DAV: 6 -0.843950288381E+03 0.10795E+03 -0.47230E+02 3057 0.347E+01 0.374E+01
DAV: 7 -0.843524638117E+03 0.42565E+00 -0.14318E+01 3498 0.615E+00 0.146E+01
DAV: 8 -0.843205040908E+03 0.31960E+00 -0.92770E-01 3129 0.231E+00 0.600E+00
DAV: 9 -0.843167742284E+03 0.37299E-01 -0.40198E-01 3165 0.148E+00 0.864E-01
DAV: 10 -0.843169814248E+03 -0.20720E-02 -0.68164E-02 3102 0.582E-01 0.573E-01
DAV: 11 -0.843167075108E+03 0.27391E-02 -0.68817E-03 3138 0.213E-01 0.325E-01
DAV: 12 -0.843164692619E+03 0.23825E-02 -0.63848E-03 3048 0.231E-01 0.119E-01
DAV: 13 -0.843165484470E+03 -0.79185E-03 -0.36515E-03 3066 0.194E-01 0.130E-01
DAV: 14 -0.843168479209E+03 -0.29947E-02 -0.25719E-03 3075 0.139E-01 0.894E-02
DAV: 15 -0.843173324480E+03 -0.48453E-02 -0.11356E-03 3057 0.966E-02 0.393E-02
DAV: 16 -0.843175254999E+03 -0.19305E-02 -0.49412E-04 3102 0.496E-02 0.356E-02
DAV: 17 -0.843176168441E+03 -0.91344E-03 -0.97030E-05 3093 0.251E-02 0.232E-02
DAV: 18 -0.843177092194E+03 -0.92375E-03 -0.47527E-05 2715 0.196E-02 0.134E-02
DAV: 19 -0.843177541062E+03 -0.44887E-03 -0.25810E-05 2310 0.172E-02 0.972E-03
DAV: 20 -0.843177665523E+03 -0.12446E-03 -0.24590E-05 2292 0.125E-02 0.679E-03
DAV: 21 -0.843177707433E+03 -0.41909E-04 -0.44384E-06 2004 0.539E-03 0.486E-03
DAV: 22 -0.843177750700E+03 -0.43267E-04 -0.58774E-06 1995 0.659E-03 0.316E-03
DAV: 23 -0.843177754666E+03 -0.39667E-05 -0.23611E-06 2004 0.355E-03
1 F= -.84317775E+03 E0= -.84318551E+03 d E =0.232706E-01