iterations/neb0_image02_iter11_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 0.422871171167E+04 0.42287E+04 -0.23862E+05 2892 0.117E+03
DAV: 2 -0.431727858504E+03 -0.46604E+04 -0.45605E+04 3375 0.329E+02
DAV: 3 -0.943078982218E+03 -0.51135E+03 -0.50917E+03 3120 0.117E+02
DAV: 4 -0.955245955709E+03 -0.12167E+02 -0.12122E+02 3183 0.195E+01
DAV: 5 -0.955645720623E+03 -0.39976E+00 -0.39923E+00 3192 0.320E+00 0.812E+01
DAV: 6 -0.847386296780E+03 0.10826E+03 -0.47187E+02 3057 0.347E+01 0.376E+01
DAV: 7 -0.846899180609E+03 0.48712E+00 -0.14484E+01 3525 0.613E+00 0.146E+01
DAV: 8 -0.846571931846E+03 0.32725E+00 -0.97052E-01 3165 0.236E+00 0.596E+00
DAV: 9 -0.846531840978E+03 0.40091E-01 -0.41209E-01 3183 0.149E+00 0.859E-01
DAV: 10 -0.846538741464E+03 -0.69005E-02 -0.67459E-02 3147 0.577E-01 0.589E-01
DAV: 11 -0.846538854680E+03 -0.11322E-03 -0.65289E-03 3129 0.209E-01 0.326E-01
DAV: 12 -0.846540334232E+03 -0.14796E-02 -0.64220E-03 3066 0.234E-01 0.114E-01
DAV: 13 -0.846543501287E+03 -0.31671E-02 -0.40142E-03 3192 0.200E-01 0.128E-01
DAV: 14 -0.846547218208E+03 -0.37169E-02 -0.24693E-03 3075 0.129E-01 0.879E-02
DAV: 15 -0.846551864575E+03 -0.46464E-02 -0.11567E-03 3066 0.883E-02 0.359E-02
DAV: 16 -0.846553903372E+03 -0.20388E-02 -0.40718E-04 3147 0.482E-02 0.352E-02
DAV: 17 -0.846554847568E+03 -0.94420E-03 -0.17177E-04 3111 0.317E-02 0.235E-02
DAV: 18 -0.846555585346E+03 -0.73778E-03 -0.29627E-05 2418 0.190E-02 0.114E-02
DAV: 19 -0.846556074775E+03 -0.48943E-03 -0.34594E-05 2589 0.200E-02 0.626E-03
DAV: 20 -0.846556178758E+03 -0.10398E-03 -0.27972E-05 2481 0.140E-02 0.637E-03
DAV: 21 -0.846556211578E+03 -0.32820E-04 -0.36116E-06 2004 0.449E-03 0.555E-03
DAV: 22 -0.846556230726E+03 -0.19149E-04 -0.21055E-06 1977 0.327E-03 0.236E-03
DAV: 23 -0.846556239353E+03 -0.86268E-05 -0.14137E-06 1977 0.299E-03
1 F= -.84655624E+03 E0= -.84656010E+03 d E =0.115958E-01