iterations/neb0_image05_iter32_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 0.369544149460E+03 0.36954E+03 -0.14298E+04 632 0.799E+02
DAV: 2 0.446049358326E+01 -0.36508E+03 -0.35395E+03 874 0.194E+02
DAV: 3 -0.932481218345E+02 -0.97709E+02 -0.97305E+02 637 0.115E+02
DAV: 4 -0.980780189291E+02 -0.48299E+01 -0.48143E+01 712 0.299E+01
DAV: 5 -0.981798652327E+02 -0.10185E+00 -0.10181E+00 712 0.388E+00 0.219E+01
DAV: 6 -0.897628681110E+02 0.84170E+01 -0.30332E+01 693 0.300E+01 0.113E+01
DAV: 7 -0.889664922659E+02 0.79638E+00 -0.16946E+00 720 0.668E+00 0.476E+00
DAV: 8 -0.885933188376E+02 0.37317E+00 -0.60960E-01 712 0.439E+00 0.167E+00
DAV: 9 -0.885048518529E+02 0.88467E-01 -0.13498E-01 720 0.192E+00 0.501E-01
DAV: 10 -0.884955498755E+02 0.93020E-02 -0.23062E-02 728 0.898E-01 0.336E-01
DAV: 11 -0.884946978730E+02 0.85200E-03 -0.98824E-03 680 0.545E-01 0.187E-01
DAV: 12 -0.884976975644E+02 -0.29997E-02 -0.49976E-03 596 0.358E-01 0.131E-01
DAV: 13 -0.885011443311E+02 -0.34468E-02 -0.15982E-03 756 0.276E-01 0.747E-02
DAV: 14 -0.885049379833E+02 -0.37937E-02 -0.17489E-03 653 0.230E-01 0.766E-02
DAV: 15 -0.885067974350E+02 -0.18595E-02 -0.48845E-04 840 0.189E-01 0.398E-02
DAV: 16 -0.885090165802E+02 -0.22191E-02 -0.43579E-04 615 0.110E-01 0.228E-02
DAV: 17 -0.885104381107E+02 -0.14215E-02 -0.13953E-04 674 0.531E-02 0.209E-02
DAV: 18 -0.885110414838E+02 -0.60337E-03 -0.68300E-05 749 0.565E-02 0.921E-03
DAV: 19 -0.885114666587E+02 -0.42517E-03 -0.54181E-05 588 0.333E-02 0.903E-03
DAV: 20 -0.885116343810E+02 -0.16772E-03 -0.16265E-05 522 0.211E-02 0.539E-03
DAV: 21 -0.885116802756E+02 -0.45895E-04 -0.78703E-06 488 0.140E-02 0.254E-03
DAV: 22 -0.885117040374E+02 -0.23762E-04 -0.30253E-06 426 0.852E-03 0.180E-03
DAV: 23 -0.885117196110E+02 -0.15574E-04 -0.23825E-06 436 0.613E-03 0.152E-03
DAV: 24 -0.885117211354E+02 -0.15243E-05 -0.55902E-07 520 0.387E-03
1 F= -.88511721E+02 E0= -.88520265E+02 d E =0.256312E-01