iterations/neb0_image05_iter26_OSZICAR.out output for 745: 733-->741: H2O near HO-Si on SiO2 surface --> H-OSi + OH-Si on SiO2 surface (TSS)
Status:
running
N E dE d eps ncg rms rms(c)
DAV: 1 0.423570607395E+04 0.42357E+04 -0.23859E+05 2892 0.117E+03
DAV: 2 -0.425005703297E+03 -0.46607E+04 -0.45649E+04 3351 0.329E+02
DAV: 3 -0.941001684995E+03 -0.51600E+03 -0.51369E+03 3120 0.118E+02
DAV: 4 -0.953417247546E+03 -0.12416E+02 -0.12368E+02 3192 0.196E+01
DAV: 5 -0.953826183521E+03 -0.40894E+00 -0.40837E+00 3183 0.322E+00 0.810E+01
DAV: 6 -0.845618630690E+03 0.10821E+03 -0.47100E+02 3057 0.347E+01 0.375E+01
DAV: 7 -0.845198349979E+03 0.42028E+00 -0.14499E+01 3543 0.607E+00 0.145E+01
DAV: 8 -0.844859928092E+03 0.33842E+00 -0.95749E-01 3147 0.239E+00 0.599E+00
DAV: 9 -0.844792427581E+03 0.67501E-01 -0.43051E-01 3192 0.156E+00 0.925E-01
DAV: 10 -0.844793117583E+03 -0.69000E-03 -0.84527E-02 3219 0.858E-01 0.113E+00
DAV: 11 -0.844777453395E+03 0.15664E-01 -0.22353E-02 3426 0.416E-01 0.509E-01
DAV: 12 -0.844769529978E+03 0.79234E-02 -0.76252E-03 3111 0.332E-01 0.541E-01
DAV: 13 -0.844763391525E+03 0.61385E-02 -0.39029E-03 3174 0.210E-01 0.553E-01
DAV: 14 -0.844770363025E+03 -0.69715E-02 -0.18735E-05 4191 0.423E-01 0.329E-01
DAV: 15 -0.844770626770E+03 -0.26375E-03 -0.78906E-03 3327 0.331E-01 0.249E-01
DAV: 16 -0.844771414942E+03 -0.78817E-03 -0.43990E-03 3777 0.320E-01 0.209E-01
DAV: 17 -0.844773558776E+03 -0.21438E-02 -0.17524E-03 3903 0.407E-01 0.151E-01
DAV: 18 -0.844780034695E+03 -0.64759E-02 -0.49466E-03 3930 0.572E-01 0.182E-01
DAV: 19 -0.844788353342E+03 -0.83186E-02 -0.74513E-03 3777 0.583E-01 0.275E-01
DAV: 20 -0.844792487619E+03 -0.41343E-02 -0.93729E-03 3129 0.301E-01 0.355E-01
DAV: 21 -0.844792630696E+03 -0.14308E-03 -0.18291E-03 3084 0.765E-02 0.381E-01
DAV: 22 -0.844792610187E+03 0.20509E-04 -0.18342E-05 2121 0.116E-02 0.380E-01
DAV: 23 -0.844784862612E+03 0.77476E-02 -0.37302E-03 4650 0.749E-01 0.293E-01
DAV: 24 -0.844781978519E+03 0.28841E-02 -0.72970E-03 4263 0.493E-01 0.245E-01
DAV: 25 -0.844783093967E+03 -0.11154E-02 -0.37894E-03 3075 0.151E-01 0.200E-01
DAV: 26 -0.844783158145E+03 -0.64178E-04 -0.44670E-04 3084 0.753E-02 0.185E-01
DAV: 27 -0.844783277600E+03 -0.11945E-03 -0.74033E-04 4182 0.307E-01 0.178E-01
DAV: 28 -0.844784321591E+03 -0.10440E-02 -0.27843E-03 3084 0.185E-01 0.222E-01
DAV: 29 -0.844784651094E+03 -0.32950E-03 -0.11494E-03 3129 0.633E-02 0.228E-01
DAV: 30 -0.844784520511E+03 0.13058E-03 -0.96099E-05 3642 0.110E-01 0.234E-01
DAV: 31 -0.844781407584E+03 0.31129E-02 -0.81525E-04 4578 0.445E-01 0.344E-01
DAV: 32 -0.844782541003E+03 -0.11334E-02 -0.23833E-03 3102 0.118E-01 0.261E-01
DAV: 33 -0.844782919400E+03 -0.37840E-03 -0.18071E-04 3417 0.551E-02 0.239E-01
DAV: 34 -0.844783123845E+03 -0.20445E-03 -0.12384E-04 3093 0.285E-02 0.242E-01
DAV: 35 -0.844783553756E+03 -0.42991E-03 0.18651E-05 2256 0.600E-02 0.222E-01
DAV: 36 -0.844784273215E+03 -0.71946E-03 -0.43817E-04 4002 0.144E-01 0.169E-01
DAV: 37 -0.844784481203E+03 -0.20799E-03 -0.46814E-04 3147 0.460E-02 0.178E-01
DAV: 38 -0.844784526053E+03 -0.44849E-04 -0.29360E-05 2517 0.133E-02 0.181E-01
DAV: 39 -0.844784543104E+03 -0.17052E-04 -0.26912E-06 1995 0.492E-03 0.182E-01
DAV: 40 -0.844784674196E+03 -0.13109E-03 0.63221E-06 2067 0.435E-02 0.175E-01
DAV: 41 -0.844784809523E+03 -0.13533E-03 -0.30424E-05 2769 0.484E-02 0.167E-01
DAV: 42 -0.844784993083E+03 -0.18356E-03 -0.24329E-05 3093 0.697E-02 0.157E-01
DAV: 43 -0.844785457365E+03 -0.46428E-03 -0.19994E-05 4083 0.181E-01 0.148E-01
DAV: 44 -0.844785927809E+03 -0.47044E-03 -0.59556E-04 3759 0.153E-01 0.153E-01
DAV: 45 -0.844786316456E+03 -0.38865E-03 -0.63437E-04 3300 0.104E-01 0.177E-01
DAV: 46 -0.844786356553E+03 -0.40097E-04 -0.27253E-04 3093 0.300E-02 0.194E-01
DAV: 47 -0.844786346911E+03 0.96421E-05 -0.24791E-06 1869 0.376E-03
1 F= -.84478635E+03 E0= -.84479538E+03 d E =0.270902E-01