iterations/neb0_image01_iter244_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 0.365248657210E+03 0.36525E+03 -0.14296E+04 624 0.799E+02
DAV: 2 0.323772580583E+01 -0.36201E+03 -0.34887E+03 839 0.196E+02
DAV: 3 -0.954586992380E+02 -0.98696E+02 -0.98351E+02 645 0.116E+02
DAV: 4 -0.100209876505E+03 -0.47512E+01 -0.47389E+01 696 0.297E+01
DAV: 5 -0.100303918731E+03 -0.94042E-01 -0.93995E-01 736 0.377E+00 0.222E+01
DAV: 6 -0.916901208696E+02 0.86138E+01 -0.31038E+01 688 0.300E+01 0.117E+01
DAV: 7 -0.908914066026E+02 0.79871E+00 -0.18278E+00 712 0.638E+00 0.484E+00
DAV: 8 -0.905152372481E+02 0.37617E+00 -0.55121E-01 704 0.429E+00 0.168E+00
DAV: 9 -0.904315106898E+02 0.83727E-01 -0.13427E-01 720 0.165E+00 0.423E-01
DAV: 10 -0.904267944375E+02 0.47163E-02 -0.46573E-02 728 0.124E+00 0.319E-01
DAV: 11 -0.904306990145E+02 -0.39046E-02 -0.69525E-03 608 0.521E-01 0.130E-01
DAV: 12 -0.904342887161E+02 -0.35897E-02 -0.71233E-03 637 0.487E-01 0.135E-01
DAV: 13 -0.904367014696E+02 -0.24128E-02 -0.17349E-03 869 0.319E-01 0.744E-02
DAV: 14 -0.904397800071E+02 -0.30785E-02 -0.13638E-03 642 0.180E-01 0.634E-02
DAV: 15 -0.904415939237E+02 -0.18139E-02 -0.34588E-04 680 0.111E-01 0.518E-02
DAV: 16 -0.904430193827E+02 -0.14255E-02 -0.94971E-04 669 0.188E-01 0.354E-02
DAV: 17 -0.904437801436E+02 -0.76076E-03 -0.12790E-04 672 0.749E-02 0.315E-02
DAV: 18 -0.904440791549E+02 -0.29901E-03 -0.10620E-04 672 0.549E-02 0.126E-02
DAV: 19 -0.904442366492E+02 -0.15749E-03 -0.50818E-05 653 0.367E-02 0.835E-03
DAV: 20 -0.904442696921E+02 -0.33043E-04 -0.38551E-06 512 0.156E-02 0.922E-03
DAV: 21 -0.904443074656E+02 -0.37774E-04 -0.78038E-06 409 0.185E-02 0.537E-03
DAV: 22 -0.904443145378E+02 -0.70721E-05 -0.71180E-06 496 0.152E-02
1 F= -.90444315E+02 E0= -.90449682E+02 d E =0.161037E-01