iterations/neb0_image03_iter114_OSZICAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
N E dE d eps ncg rms rms(c)
DAV: 1 0.366856216793E+03 0.36686E+03 -0.14321E+04 632 0.799E+02
DAV: 2 0.226055623977E+01 -0.36460E+03 -0.35329E+03 861 0.195E+02
DAV: 3 -0.956519064845E+02 -0.97912E+02 -0.97602E+02 656 0.116E+02
DAV: 4 -0.100191641204E+03 -0.45397E+01 -0.45302E+01 704 0.289E+01
DAV: 5 -0.100282328850E+03 -0.90688E-01 -0.90652E-01 736 0.365E+00 0.222E+01
DAV: 6 -0.916840391368E+02 0.85983E+01 -0.30648E+01 680 0.296E+01 0.116E+01
DAV: 7 -0.908378606240E+02 0.84618E+00 -0.18270E+00 712 0.640E+00 0.483E+00
DAV: 8 -0.904341110898E+02 0.40375E+00 -0.56597E-01 704 0.432E+00 0.166E+00
DAV: 9 -0.903391294295E+02 0.94982E-01 -0.13019E-01 688 0.185E+00 0.455E-01
DAV: 10 -0.903307021964E+02 0.84272E-02 -0.38655E-02 720 0.999E-01 0.334E-01
DAV: 11 -0.903334307252E+02 -0.27285E-02 -0.78333E-03 733 0.630E-01 0.144E-01
DAV: 12 -0.903353802876E+02 -0.19496E-02 -0.34334E-03 626 0.344E-01 0.114E-01
DAV: 13 -0.903402089281E+02 -0.48286E-02 -0.32643E-03 632 0.327E-01 0.852E-02
DAV: 14 -0.903444717467E+02 -0.42628E-02 -0.97958E-04 658 0.177E-01 0.466E-02
DAV: 15 -0.903464024985E+02 -0.19308E-02 -0.41348E-04 736 0.113E-01 0.245E-02
DAV: 16 -0.903479501450E+02 -0.15476E-02 -0.12469E-04 661 0.610E-02 0.119E-02
DAV: 17 -0.903489738769E+02 -0.10237E-02 -0.11193E-04 608 0.395E-02 0.686E-03
DAV: 18 -0.903492587121E+02 -0.28484E-03 -0.27246E-05 592 0.205E-02 0.403E-03
DAV: 19 -0.903493749247E+02 -0.11621E-03 -0.98603E-06 442 0.130E-02 0.180E-03
DAV: 20 -0.903494089664E+02 -0.34042E-04 -0.52764E-06 464 0.718E-03 0.178E-03
DAV: 21 -0.903494171701E+02 -0.82037E-05 -0.12746E-06 496 0.663E-03
1 F= -.90349417E+02 E0= -.90357962E+02 d E =0.256354E-01