iterations/neb0_image04_iter211_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 0.368611577327E+03 0.36861E+03 -0.14292E+04 624 0.799E+02
DAV: 2 0.177917467332E+01 -0.36683E+03 -0.35516E+03 869 0.195E+02
DAV: 3 -0.960003271189E+02 -0.97780E+02 -0.97486E+02 661 0.116E+02
DAV: 4 -0.100292535637E+03 -0.42922E+01 -0.42839E+01 704 0.279E+01
DAV: 5 -0.100376353426E+03 -0.83818E-01 -0.83782E-01 736 0.350E+00 0.224E+01
DAV: 6 -0.916669439252E+02 0.87094E+01 -0.31132E+01 698 0.299E+01 0.117E+01
DAV: 7 -0.907951905422E+02 0.87175E+00 -0.17768E+00 712 0.647E+00 0.484E+00
DAV: 8 -0.903797502052E+02 0.41544E+00 -0.55625E-01 696 0.441E+00 0.172E+00
DAV: 9 -0.902870032663E+02 0.92747E-01 -0.16610E-01 720 0.188E+00 0.508E-01
DAV: 10 -0.902771994700E+02 0.98038E-02 -0.40905E-02 720 0.122E+00 0.348E-01
DAV: 11 -0.902791514931E+02 -0.19520E-02 -0.54848E-03 672 0.556E-01 0.190E-01
DAV: 12 -0.902815240501E+02 -0.23726E-02 -0.35055E-03 637 0.423E-01 0.121E-01
DAV: 13 -0.902846294883E+02 -0.31054E-02 -0.18439E-03 620 0.250E-01 0.947E-02
DAV: 14 -0.902895402882E+02 -0.49108E-02 -0.23965E-03 636 0.280E-01 0.602E-02
DAV: 15 -0.902906465219E+02 -0.11062E-02 -0.21635E-04 720 0.111E-01 0.456E-02
DAV: 16 -0.902935885976E+02 -0.29421E-02 -0.12399E-03 697 0.231E-01 0.493E-02
DAV: 17 -0.902939171364E+02 -0.32854E-03 -0.16502E-04 696 0.966E-02 0.367E-02
DAV: 18 -0.902945530941E+02 -0.63596E-03 -0.23306E-04 713 0.857E-02 0.120E-02
DAV: 19 -0.902952690765E+02 -0.71598E-03 -0.10982E-04 666 0.528E-02 0.126E-02
DAV: 20 -0.902954038890E+02 -0.13481E-03 -0.91228E-06 520 0.165E-02 0.102E-02
DAV: 21 -0.902955226038E+02 -0.11871E-03 -0.27057E-05 548 0.265E-02 0.608E-03
DAV: 22 -0.902955621480E+02 -0.39544E-04 -0.64539E-06 472 0.149E-02 0.371E-03
DAV: 23 -0.902955738223E+02 -0.11674E-04 -0.61994E-06 498 0.153E-02 0.409E-03
DAV: 24 -0.902955782596E+02 -0.44373E-05 -0.16233E-06 432 0.662E-03
1 F= -.90295578E+02 E0= -.90303914E+02 d E =0.250084E-01