iterations/neb0_image03_iter20_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 0.161855877812E+04 0.16186E+04 -0.42276E+04 306 0.697E+02
DAV: 2 0.297678558540E+03 -0.13209E+04 -0.12437E+04 420 0.168E+02
DAV: 3 -0.362725693771E+03 -0.66040E+03 -0.65727E+03 372 0.123E+02
DAV: 4 -0.433659259240E+03 -0.70934E+02 -0.70676E+02 316 0.506E+01
DAV: 5 -0.435168792099E+03 -0.15095E+01 -0.15074E+01 324 0.768E+00 0.427E+01
DAV: 6 -0.389104756066E+03 0.46064E+02 -0.15075E+02 308 0.287E+01 0.208E+01
DAV: 7 -0.385599235876E+03 0.35055E+01 -0.12413E+01 340 0.768E+00 0.104E+01
DAV: 8 -0.384163625635E+03 0.14356E+01 -0.28102E+00 340 0.389E+00 0.436E+00
DAV: 9 -0.383610427079E+03 0.55320E+00 -0.10259E+00 324 0.207E+00 0.111E+00
DAV: 10 -0.383528641302E+03 0.81786E-01 -0.15375E-01 332 0.992E-01 0.767E-01
DAV: 11 -0.383504951599E+03 0.23690E-01 -0.32630E-02 316 0.471E-01 0.515E-01
DAV: 12 -0.383483442108E+03 0.21509E-01 -0.31458E-02 324 0.459E-01 0.327E-01
DAV: 13 -0.383482638427E+03 0.80368E-03 -0.87600E-03 324 0.297E-01 0.341E-01
DAV: 14 -0.383484963074E+03 -0.23246E-02 -0.53228E-02 308 0.307E-01 0.412E-01
DAV: 15 -0.383488222330E+03 -0.32593E-02 -0.76016E-03 308 0.210E-01 0.324E-01
DAV: 16 -0.383495478311E+03 -0.72560E-02 -0.15227E-02 324 0.231E-01 0.269E-01
DAV: 17 -0.383504223889E+03 -0.87456E-02 -0.10888E-02 300 0.166E-01 0.237E-01
DAV: 18 -0.383511203193E+03 -0.69793E-02 -0.19007E-03 332 0.110E-01 0.773E-02
DAV: 19 -0.383519238280E+03 -0.80351E-02 -0.10935E-03 292 0.896E-02 0.101E-01
DAV: 20 -0.383524056440E+03 -0.48182E-02 -0.81353E-04 348 0.771E-02 0.623E-02
DAV: 21 -0.383526088760E+03 -0.20323E-02 -0.33997E-04 340 0.474E-02 0.689E-02
DAV: 22 -0.383527310329E+03 -0.12216E-02 -0.20716E-04 372 0.358E-02 0.683E-02
DAV: 23 -0.383526962700E+03 0.34763E-03 -0.87711E-05 276 0.283E-02 0.677E-02
DAV: 24 -0.383526016409E+03 0.94629E-03 -0.41325E-04 380 0.587E-02 0.602E-02
DAV: 25 -0.383529224459E+03 -0.32080E-02 -0.58006E-04 316 0.519E-02 0.511E-02
DAV: 26 -0.383534107014E+03 -0.48826E-02 -0.47373E-04 316 0.721E-02 0.403E-02
DAV: 27 -0.383536261410E+03 -0.21544E-02 -0.36064E-04 308 0.396E-02 0.197E-02
DAV: 28 -0.383538026282E+03 -0.17649E-02 -0.11610E-04 316 0.300E-02 0.138E-02
DAV: 29 -0.383539629637E+03 -0.16034E-02 -0.12164E-04 300 0.217E-02 0.935E-03
DAV: 30 -0.383539844868E+03 -0.21523E-03 -0.13054E-05 252 0.797E-03 0.801E-03
DAV: 31 -0.383539980059E+03 -0.13519E-03 -0.40575E-06 220 0.515E-03 0.484E-03
DAV: 32 -0.383540248351E+03 -0.26829E-03 -0.10216E-05 204 0.640E-03 0.395E-03
DAV: 33 -0.383540315778E+03 -0.67427E-04 -0.31242E-06 236 0.355E-03 0.269E-03
DAV: 34 -0.383540379324E+03 -0.63547E-04 -0.29828E-06 196 0.475E-03 0.282E-03
DAV: 35 -0.383540397921E+03 -0.18597E-04 -0.16356E-06 228 0.330E-03 0.242E-03
DAV: 36 -0.383540403328E+03 -0.54065E-05 -0.50163E-07 228 0.169E-03
1 F= -.38354040E+03 E0= -.38355545E+03 d E =0.451399E-01