iterations/neb0_image07_iter22_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 0.423317673102E+04 0.42332E+04 -0.23857E+05 2892 0.117E+03
DAV: 2 -0.425197006240E+03 -0.46584E+04 -0.45607E+04 3348 0.329E+02
DAV: 3 -0.942148205816E+03 -0.51695E+03 -0.51468E+03 3120 0.118E+02
DAV: 4 -0.954565181553E+03 -0.12417E+02 -0.12369E+02 3183 0.196E+01
DAV: 5 -0.954974802686E+03 -0.40962E+00 -0.40904E+00 3192 0.322E+00 0.810E+01
DAV: 6 -0.846972566098E+03 0.10800E+03 -0.47058E+02 3057 0.347E+01 0.375E+01
DAV: 7 -0.846491896361E+03 0.48067E+00 -0.14887E+01 3543 0.639E+00 0.146E+01
DAV: 8 -0.846133388480E+03 0.35851E+00 -0.10596E+00 3156 0.242E+00 0.598E+00
DAV: 9 -0.846046343187E+03 0.87045E-01 -0.49995E-01 3192 0.165E+00 0.132E+00
DAV: 10 -0.846055479440E+03 -0.91363E-02 -0.11147E-01 3921 0.116E+00 0.147E+00
DAV: 11 -0.846023833611E+03 0.31646E-01 -0.52524E-02 3552 0.662E-01 0.133E+00
DAV: 12 -0.846012336905E+03 0.11497E-01 -0.96338E-02 3489 0.580E-01 0.101E+00
DAV: 13 -0.846009757174E+03 0.25797E-02 -0.38049E-02 3228 0.461E-01 0.127E+00
DAV: 14 -0.845994747520E+03 0.15010E-01 -0.10970E-02 3471 0.520E-01 0.556E-01
DAV: 15 -0.845994115068E+03 0.63245E-03 -0.12922E-02 3102 0.270E-01 0.471E-01
DAV: 16 -0.845991638869E+03 0.24762E-02 -0.46935E-03 3156 0.177E-01 0.257E-01
DAV: 17 -0.845992681255E+03 -0.10424E-02 -0.24693E-03 3129 0.196E-01 0.168E-01
DAV: 18 -0.845995775187E+03 -0.30939E-02 -0.50356E-03 3183 0.180E-01 0.174E-01
DAV: 19 -0.845998612873E+03 -0.28377E-02 -0.15428E-03 3102 0.110E-01 0.247E-01
DAV: 20 -0.846000166809E+03 -0.15539E-02 -0.89873E-04 3255 0.674E-02 0.637E-02
DAV: 21 -0.846001499298E+03 -0.13325E-02 -0.36274E-04 3336 0.603E-02 0.406E-02
DAV: 22 -0.846002974396E+03 -0.14751E-02 -0.21862E-04 3066 0.403E-02 0.542E-02
DAV: 23 -0.846003974411E+03 -0.10000E-02 -0.82060E-05 3066 0.349E-02 0.479E-02
DAV: 24 -0.846004498928E+03 -0.52452E-03 -0.11048E-04 2958 0.326E-02 0.134E-02
DAV: 25 -0.846004729882E+03 -0.23095E-03 -0.61629E-05 2670 0.185E-02 0.348E-02
DAV: 26 -0.846004874226E+03 -0.14434E-03 -0.75003E-05 2013 0.290E-02 0.241E-02
DAV: 27 -0.846004913765E+03 -0.39539E-04 -0.24623E-05 2346 0.113E-02 0.216E-02
DAV: 28 -0.846004948377E+03 -0.34611E-04 -0.10897E-05 1986 0.104E-02 0.617E-03
DAV: 29 -0.846004959435E+03 -0.11059E-04 -0.13795E-05 2094 0.877E-03 0.122E-02
DAV: 30 -0.846004960215E+03 -0.77974E-06 -0.35188E-06 1995 0.587E-03
1 F= -.84600496E+03 E0= -.84604912E+03 d E =0.132476E+00