iterations/neb0_image03_iter2_OSZICAR.out output for 43: 3.6A-->1.6A 715(amd-3) Si-CH2H...H2HC-Si two dimer closed (TSS)
Status:
finished
N E dE d eps ncg rms rms(c)
DAV: 1 0.161840660406E+04 0.16184E+04 -0.42274E+04 306 0.697E+02
DAV: 2 0.297555313486E+03 -0.13209E+04 -0.12435E+04 420 0.168E+02
DAV: 3 -0.357371357754E+03 -0.65493E+03 -0.65132E+03 364 0.123E+02
DAV: 4 -0.433411156619E+03 -0.76040E+02 -0.75721E+02 316 0.521E+01
DAV: 5 -0.435148867519E+03 -0.17377E+01 -0.17355E+01 332 0.800E+00 0.427E+01
DAV: 6 -0.389094495230E+03 0.46054E+02 -0.15142E+02 308 0.287E+01 0.208E+01
DAV: 7 -0.385599100502E+03 0.34954E+01 -0.12339E+01 340 0.766E+00 0.104E+01
DAV: 8 -0.384156280703E+03 0.14428E+01 -0.22941E+00 332 0.379E+00 0.426E+00
DAV: 9 -0.383578849178E+03 0.57743E+00 -0.72917E-01 324 0.203E+00 0.106E+00
DAV: 10 -0.383523544925E+03 0.55304E-01 -0.13563E-01 340 0.874E-01 0.763E-01
DAV: 11 -0.383502548574E+03 0.20996E-01 -0.65105E-02 316 0.438E-01 0.566E-01
DAV: 12 -0.383481831455E+03 0.20717E-01 -0.52903E-02 316 0.418E-01 0.422E-01
DAV: 13 -0.383478537859E+03 0.32936E-02 -0.61453E-02 316 0.431E-01 0.360E-01
DAV: 14 -0.383476281545E+03 0.22563E-02 -0.11161E-02 308 0.279E-01 0.147E-01
DAV: 15 -0.383485418511E+03 -0.91370E-02 -0.55874E-03 292 0.203E-01 0.111E-01
DAV: 16 -0.383499804209E+03 -0.14386E-01 -0.33601E-03 300 0.164E-01 0.985E-02
DAV: 17 -0.383511874143E+03 -0.12070E-01 -0.26028E-03 316 0.135E-01 0.118E-01
DAV: 18 -0.383518687191E+03 -0.68130E-02 -0.61672E-04 316 0.743E-02 0.615E-02
DAV: 19 -0.383526095618E+03 -0.74084E-02 -0.48532E-04 300 0.481E-02 0.271E-02
DAV: 20 -0.383531437383E+03 -0.53418E-02 -0.29426E-04 308 0.344E-02 0.364E-02
DAV: 21 -0.383534748350E+03 -0.33110E-02 -0.21960E-04 308 0.300E-02 0.109E-02
DAV: 22 -0.383535973341E+03 -0.12250E-02 -0.57977E-05 292 0.149E-02 0.110E-02
DAV: 23 -0.383536837433E+03 -0.86409E-03 -0.38657E-05 276 0.127E-02 0.369E-03
DAV: 24 -0.383537157732E+03 -0.32030E-03 -0.10732E-05 228 0.687E-03 0.268E-03
DAV: 25 -0.383537347420E+03 -0.18969E-03 -0.71640E-06 220 0.525E-03 0.202E-03
DAV: 26 -0.383537424540E+03 -0.77120E-04 -0.29073E-06 212 0.311E-03 0.152E-03
DAV: 27 -0.383537468054E+03 -0.43514E-04 -0.19037E-06 212 0.350E-03 0.776E-04
DAV: 28 -0.383537491936E+03 -0.23882E-04 -0.12495E-06 220 0.205E-03 0.111E-03
DAV: 29 -0.383537500966E+03 -0.90309E-05 -0.48370E-07 220 0.187E-03
1 F= -.38353750E+03 E0= -.38355034E+03 d E =0.385080E-01