iterations/neb0_image07_iter80_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 0.377771569829E+03 0.37777E+03 -0.14282E+04 624 0.799E+02
DAV: 2 0.364041633398E+01 -0.37413E+03 -0.36196E+03 877 0.196E+02
DAV: 3 -0.964640004539E+02 -0.10010E+03 -0.99782E+02 672 0.117E+02
DAV: 4 -0.100896897337E+03 -0.44329E+01 -0.44224E+01 696 0.283E+01
DAV: 5 -0.100984715839E+03 -0.87819E-01 -0.87781E-01 728 0.358E+00 0.227E+01
DAV: 6 -0.923559071402E+02 0.86288E+01 -0.30696E+01 701 0.303E+01 0.119E+01
DAV: 7 -0.914828979714E+02 0.87301E+00 -0.16691E+00 720 0.614E+00 0.482E+00
DAV: 8 -0.910996227705E+02 0.38328E+00 -0.56078E-01 696 0.405E+00 0.163E+00
DAV: 9 -0.910150940694E+02 0.84529E-01 -0.13348E-01 712 0.156E+00 0.427E-01
DAV: 10 -0.910054619871E+02 0.96321E-02 -0.48071E-02 704 0.113E+00 0.310E-01
DAV: 11 -0.910099172960E+02 -0.44553E-02 -0.11971E-02 616 0.576E-01 0.135E-01
DAV: 12 -0.910132335366E+02 -0.33162E-02 -0.39763E-03 621 0.297E-01 0.152E-01
DAV: 13 -0.910167452408E+02 -0.35117E-02 -0.26790E-03 728 0.329E-01 0.546E-02
DAV: 14 -0.910193203184E+02 -0.25751E-02 -0.70136E-04 656 0.125E-01 0.596E-02
DAV: 15 -0.910218962891E+02 -0.25760E-02 -0.27515E-04 650 0.815E-02 0.384E-02
DAV: 16 -0.910232190909E+02 -0.13228E-02 -0.51319E-04 669 0.114E-01 0.310E-02
DAV: 17 -0.910237625426E+02 -0.54345E-03 -0.14238E-04 664 0.763E-02 0.104E-02
DAV: 18 -0.910239234674E+02 -0.16092E-03 -0.32470E-05 608 0.285E-02 0.768E-03
DAV: 19 -0.910239916858E+02 -0.68218E-04 -0.10054E-05 456 0.224E-02 0.237E-03
DAV: 20 -0.910240417786E+02 -0.50093E-04 -0.96942E-06 409 0.154E-02 0.416E-03
DAV: 21 -0.910240499605E+02 -0.81818E-05 -0.12216E-06 528 0.637E-03
1 F= -.91024050E+02 E0= -.91029142E+02 d E =0.152767E-01