iterations/neb0_image08_iter54_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 0.423706534262E+04 0.42371E+04 -0.23863E+05 2892 0.117E+03
DAV: 2 -0.428121170563E+03 -0.46652E+04 -0.45661E+04 3360 0.329E+02
DAV: 3 -0.942884591251E+03 -0.51476E+03 -0.51257E+03 3120 0.118E+02
DAV: 4 -0.955154554283E+03 -0.12270E+02 -0.12224E+02 3183 0.196E+01
DAV: 5 -0.955557954619E+03 -0.40340E+00 -0.40285E+00 3192 0.321E+00 0.813E+01
DAV: 6 -0.847576397504E+03 0.10798E+03 -0.47130E+02 3093 0.348E+01 0.376E+01
DAV: 7 -0.846959662588E+03 0.61673E+00 -0.14803E+01 3516 0.640E+00 0.148E+01
DAV: 8 -0.846652241663E+03 0.30742E+00 -0.19506E+00 3183 0.359E+00 0.607E+00
DAV: 9 -0.846577550164E+03 0.74691E-01 -0.83881E-01 3543 0.232E+00 0.153E+00
DAV: 10 -0.846539536971E+03 0.38013E-01 -0.16472E-01 3300 0.994E-01 0.132E+00
DAV: 11 -0.846507710673E+03 0.31826E-01 -0.72192E-02 3426 0.905E-01 0.115E+00
DAV: 12 -0.846489296028E+03 0.18415E-01 -0.92525E-02 3822 0.820E-01 0.829E-01
DAV: 13 -0.846486654012E+03 0.26420E-02 -0.49978E-02 3498 0.471E-01 0.558E-01
DAV: 14 -0.846486984829E+03 -0.33082E-03 -0.75830E-02 3318 0.697E-01 0.960E-01
DAV: 15 -0.846475296717E+03 0.11688E-01 -0.33245E-02 3462 0.356E-01 0.278E-01
DAV: 16 -0.846475023432E+03 0.27328E-03 -0.11101E-02 3030 0.282E-01 0.231E-01
DAV: 17 -0.846475158746E+03 -0.13531E-03 -0.54335E-03 3300 0.180E-01 0.200E-01
DAV: 18 -0.846476270561E+03 -0.11118E-02 -0.33966E-03 3300 0.120E-01 0.241E-01
DAV: 19 -0.846478552548E+03 -0.22820E-02 -0.60029E-03 3246 0.157E-01 0.165E-01
DAV: 20 -0.846481751234E+03 -0.31987E-02 -0.25377E-03 3129 0.127E-01 0.192E-01
DAV: 21 -0.846482836224E+03 -0.10850E-02 -0.15321E-03 3120 0.113E-01 0.982E-02
DAV: 22 -0.846485126281E+03 -0.22901E-02 -0.14983E-03 3354 0.937E-02 0.114E-01
DAV: 23 -0.846485981766E+03 -0.85549E-03 -0.66741E-04 3273 0.667E-02 0.462E-02
DAV: 24 -0.846486951058E+03 -0.96929E-03 -0.18155E-04 3093 0.288E-02 0.399E-02
DAV: 25 -0.846487503455E+03 -0.55240E-03 -0.64255E-05 2346 0.199E-02 0.210E-02
DAV: 26 -0.846487931549E+03 -0.42809E-03 -0.35066E-05 2463 0.160E-02 0.107E-02
DAV: 27 -0.846488123268E+03 -0.19172E-03 -0.12478E-05 1977 0.113E-02 0.927E-03
DAV: 28 -0.846488171882E+03 -0.48615E-04 -0.74239E-06 1986 0.713E-03 0.723E-03
DAV: 29 -0.846488186875E+03 -0.14993E-04 -0.24660E-06 2004 0.378E-03 0.609E-03
DAV: 30 -0.846488218165E+03 -0.31289E-04 -0.34158E-06 1923 0.511E-03 0.194E-03
DAV: 31 -0.846488223781E+03 -0.56164E-05 -0.17080E-06 2004 0.285E-03
1 F= -.84648822E+03 E0= -.84653764E+03 d E =0.148241E+00