iterations/neb0_image09_iter40_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 0.374813588082E+03 0.37481E+03 -0.14284E+04 624 0.799E+02
DAV: 2 0.252851015231E+01 -0.37229E+03 -0.35985E+03 877 0.196E+02
DAV: 3 -0.969775776466E+02 -0.99506E+02 -0.99176E+02 680 0.117E+02
DAV: 4 -0.101271981736E+03 -0.42944E+01 -0.42856E+01 688 0.276E+01
DAV: 5 -0.101355598387E+03 -0.83617E-01 -0.83578E-01 736 0.349E+00 0.227E+01
DAV: 6 -0.926710619519E+02 0.86845E+01 -0.30898E+01 709 0.300E+01 0.119E+01
DAV: 7 -0.917887428142E+02 0.88232E+00 -0.17164E+00 728 0.614E+00 0.480E+00
DAV: 8 -0.914091607982E+02 0.37958E+00 -0.54034E-01 712 0.395E+00 0.164E+00
DAV: 9 -0.913263312945E+02 0.82830E-01 -0.13368E-01 701 0.157E+00 0.427E-01
DAV: 10 -0.913175542683E+02 0.87770E-02 -0.46416E-02 784 0.114E+00 0.305E-01
DAV: 11 -0.913220402546E+02 -0.44860E-02 -0.14103E-02 613 0.626E-01 0.149E-01
DAV: 12 -0.913247478619E+02 -0.27076E-02 -0.27100E-03 623 0.239E-01 0.115E-01
DAV: 13 -0.913287845733E+02 -0.40367E-02 -0.23379E-03 650 0.249E-01 0.486E-02
DAV: 14 -0.913318913341E+02 -0.31068E-02 -0.59504E-04 672 0.153E-01 0.268E-02
DAV: 15 -0.913336956058E+02 -0.18043E-02 -0.21624E-04 664 0.728E-02 0.267E-02
DAV: 16 -0.913347732724E+02 -0.10777E-02 -0.18748E-04 677 0.788E-02 0.121E-02
DAV: 17 -0.913353080479E+02 -0.53478E-03 -0.48392E-05 645 0.322E-02 0.135E-02
DAV: 18 -0.913354789958E+02 -0.17095E-03 -0.25128E-05 560 0.320E-02 0.715E-03
DAV: 19 -0.913356050000E+02 -0.12600E-03 -0.20062E-05 455 0.218E-02 0.480E-03
DAV: 20 -0.913356142627E+02 -0.92627E-05 -0.29004E-06 536 0.939E-03
1 F= -.91335614E+02 E0= -.91340270E+02 d E =0.139679E-01