iterations/neb0_image05_iter52_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 0.373176024151E+03 0.37318E+03 -0.14311E+04 632 0.799E+02
DAV: 2 0.417023893800E+01 -0.36901E+03 -0.35705E+03 874 0.195E+02
DAV: 3 -0.937140928978E+02 -0.97884E+02 -0.97539E+02 640 0.116E+02
DAV: 4 -0.984318937042E+02 -0.47178E+01 -0.47039E+01 728 0.299E+01
DAV: 5 -0.985328297970E+02 -0.10094E+00 -0.10090E+00 712 0.389E+00 0.219E+01
DAV: 6 -0.902843533084E+02 0.82485E+01 -0.28805E+01 704 0.290E+01 0.113E+01
DAV: 7 -0.894392475128E+02 0.84511E+00 -0.17472E+00 720 0.650E+00 0.466E+00
DAV: 8 -0.890609359820E+02 0.37831E+00 -0.59969E-01 696 0.429E+00 0.157E+00
DAV: 9 -0.889752034100E+02 0.85733E-01 -0.12788E-01 712 0.159E+00 0.435E-01
DAV: 10 -0.889644552833E+02 0.10748E-01 -0.38124E-02 733 0.104E+00 0.305E-01
DAV: 11 -0.889668224788E+02 -0.23672E-02 -0.87306E-03 616 0.533E-01 0.122E-01
DAV: 12 -0.889693660707E+02 -0.25436E-02 -0.24357E-03 658 0.261E-01 0.975E-02
DAV: 13 -0.889745269982E+02 -0.51609E-02 -0.14343E-03 650 0.236E-01 0.701E-02
DAV: 14 -0.889771466570E+02 -0.26197E-02 -0.81431E-04 668 0.147E-01 0.319E-02
DAV: 15 -0.889799186212E+02 -0.27720E-02 -0.45783E-04 661 0.112E-01 0.275E-02
DAV: 16 -0.889810227726E+02 -0.11042E-02 -0.90737E-05 765 0.595E-02 0.127E-02
DAV: 17 -0.889820326118E+02 -0.10098E-02 -0.13749E-04 644 0.536E-02 0.119E-02
DAV: 18 -0.889822809184E+02 -0.24831E-03 -0.28130E-05 568 0.381E-02 0.722E-03
DAV: 19 -0.889823989742E+02 -0.11806E-03 -0.26108E-05 538 0.311E-02 0.692E-03
DAV: 20 -0.889824757498E+02 -0.76776E-04 -0.12802E-05 436 0.230E-02 0.520E-03
DAV: 21 -0.889824957215E+02 -0.19972E-04 -0.52533E-06 504 0.143E-02 0.252E-03
DAV: 22 -0.889825028784E+02 -0.71569E-05 -0.37727E-06 461 0.112E-02
1 F= -.88982503E+02 E0= -.88986376E+02 d E =0.116187E-01