iterations/neb0_image05_iter3_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 0.364226167273E+03 0.36423E+03 -0.14204E+04 624 0.799E+02
DAV: 2 0.811765785282E+01 -0.35611E+03 -0.34404E+03 861 0.193E+02
DAV: 3 -0.901628120993E+02 -0.98280E+02 -0.97512E+02 709 0.115E+02
DAV: 4 -0.947799074958E+02 -0.46171E+01 -0.45981E+01 704 0.274E+01
DAV: 5 -0.948786235853E+02 -0.98716E-01 -0.98680E-01 744 0.353E+00 0.224E+01
DAV: 6 -0.861485761443E+02 0.87300E+01 -0.32640E+01 668 0.316E+01 0.118E+01
DAV: 7 -0.853338035412E+02 0.81477E+00 -0.26376E+00 720 0.834E+00 0.513E+00
DAV: 8 -0.849104317896E+02 0.42337E+00 -0.75703E-01 712 0.498E+00 0.185E+00
DAV: 9 -0.848411252136E+02 0.69307E-01 -0.19879E-01 720 0.214E+00 0.660E-01
DAV: 10 -0.848246443161E+02 0.16481E-01 -0.60938E-02 720 0.144E+00 0.377E-01
DAV: 11 -0.848237148117E+02 0.92950E-03 -0.95013E-03 653 0.686E-01 0.214E-01
DAV: 12 -0.848266210230E+02 -0.29062E-02 -0.10649E-02 593 0.511E-01 0.152E-01
DAV: 13 -0.848300055830E+02 -0.33846E-02 -0.18002E-03 695 0.261E-01 0.878E-02
DAV: 14 -0.848339622348E+02 -0.39567E-02 -0.27629E-03 643 0.277E-01 0.840E-02
DAV: 15 -0.848355402831E+02 -0.15780E-02 -0.58020E-04 880 0.182E-01 0.322E-02
DAV: 16 -0.848374914446E+02 -0.19512E-02 -0.55649E-04 649 0.120E-01 0.348E-02
DAV: 17 -0.848383839113E+02 -0.89247E-03 -0.60300E-05 685 0.602E-02 0.209E-02
DAV: 18 -0.848392350670E+02 -0.85116E-03 -0.25486E-04 666 0.900E-02 0.191E-02
DAV: 19 -0.848394176491E+02 -0.18258E-03 -0.27901E-05 672 0.427E-02 0.926E-03
DAV: 20 -0.848396266685E+02 -0.20902E-03 -0.76073E-05 603 0.448E-02 0.991E-03
DAV: 21 -0.848396629784E+02 -0.36310E-04 -0.57859E-06 493 0.221E-02 0.498E-03
DAV: 22 -0.848396827031E+02 -0.19725E-04 -0.15141E-05 456 0.218E-02 0.350E-03
DAV: 23 -0.848396948833E+02 -0.12180E-04 -0.24154E-06 444 0.912E-03 0.209E-03
DAV: 24 -0.848396980717E+02 -0.31884E-05 -0.16869E-06 461 0.789E-03
1 F= -.84839698E+02 E0= -.84843613E+02 d E =0.117461E-01