iterations/neb0_image06_iter80_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 0.423804983573E+04 0.42380E+04 -0.23861E+05 2892 0.117E+03
DAV: 2 -0.428471446581E+03 -0.46665E+04 -0.45692E+04 3375 0.329E+02
DAV: 3 -0.942324978021E+03 -0.51385E+03 -0.51162E+03 3120 0.117E+02
DAV: 4 -0.954580556829E+03 -0.12256E+02 -0.12210E+02 3192 0.196E+01
DAV: 5 -0.954982740606E+03 -0.40218E+00 -0.40166E+00 3183 0.321E+00 0.810E+01
DAV: 6 -0.847161164985E+03 0.10782E+03 -0.46973E+02 3057 0.347E+01 0.375E+01
DAV: 7 -0.846682057457E+03 0.47911E+00 -0.14969E+01 3534 0.633E+00 0.147E+01
DAV: 8 -0.846348508664E+03 0.33355E+00 -0.11088E+00 3165 0.245E+00 0.588E+00
DAV: 9 -0.846285005701E+03 0.63503E-01 -0.49191E-01 3174 0.161E+00 0.945E-01
DAV: 10 -0.846281854806E+03 0.31509E-02 -0.58397E-02 3201 0.553E-01 0.663E-01
DAV: 11 -0.846276766107E+03 0.50887E-02 -0.14667E-02 3120 0.288E-01 0.340E-01
DAV: 12 -0.846273043295E+03 0.37228E-02 -0.38638E-03 3129 0.214E-01 0.129E-01
DAV: 13 -0.846272960716E+03 0.82579E-04 -0.50097E-03 3012 0.232E-01 0.124E-01
DAV: 14 -0.846278141493E+03 -0.51808E-02 -0.33312E-03 3057 0.161E-01 0.600E-02
DAV: 15 -0.846281892116E+03 -0.37506E-02 -0.10383E-03 3102 0.813E-02 0.448E-02
DAV: 16 -0.846283414457E+03 -0.15223E-02 -0.19486E-04 3138 0.304E-02 0.355E-02
DAV: 17 -0.846285019073E+03 -0.16046E-02 -0.94061E-05 2850 0.281E-02 0.177E-02
DAV: 18 -0.846285714496E+03 -0.69542E-03 -0.39932E-05 2706 0.186E-02 0.134E-02
DAV: 19 -0.846286212072E+03 -0.49758E-03 -0.36555E-05 2652 0.158E-02 0.621E-03
DAV: 20 -0.846286386643E+03 -0.17457E-03 -0.84094E-06 1995 0.105E-02 0.498E-03
DAV: 21 -0.846286503327E+03 -0.11668E-03 -0.98808E-06 2040 0.862E-03 0.346E-03
DAV: 22 -0.846286526294E+03 -0.22968E-04 -0.33113E-06 2004 0.414E-03 0.273E-03
DAV: 23 -0.846286528673E+03 -0.23786E-05 -0.98307E-07 2040 0.200E-03
1 F= -.84628653E+03 E0= -.84629058E+03 d E =0.121427E-01