iterations/neb0_image07_iter50_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 0.423760666388E+04 0.42376E+04 -0.23863E+05 2892 0.117E+03
DAV: 2 -0.427015274914E+03 -0.46646E+04 -0.45669E+04 3351 0.329E+02
DAV: 3 -0.942640388652E+03 -0.51563E+03 -0.51337E+03 3120 0.118E+02
DAV: 4 -0.954981084779E+03 -0.12341E+02 -0.12294E+02 3183 0.196E+01
DAV: 5 -0.955386381207E+03 -0.40530E+00 -0.40474E+00 3183 0.321E+00 0.812E+01
DAV: 6 -0.847320338433E+03 0.10807E+03 -0.47062E+02 3066 0.347E+01 0.376E+01
DAV: 7 -0.846832597058E+03 0.48774E+00 -0.14888E+01 3525 0.629E+00 0.147E+01
DAV: 8 -0.846482414755E+03 0.35018E+00 -0.10870E+00 3156 0.247E+00 0.590E+00
DAV: 9 -0.846407636026E+03 0.74779E-01 -0.49318E-01 3165 0.163E+00 0.964E-01
DAV: 10 -0.846388559834E+03 0.19076E-01 -0.65175E-02 3210 0.708E-01 0.794E-01
DAV: 11 -0.846367353200E+03 0.21207E-01 -0.21615E-02 3228 0.522E-01 0.852E-01
DAV: 12 -0.846365110519E+03 0.22427E-02 -0.20304E-02 3543 0.357E-01 0.985E-01
DAV: 13 -0.846359080382E+03 0.60301E-02 -0.21669E-02 3552 0.469E-01 0.902E-01
DAV: 14 -0.846351934184E+03 0.71462E-02 -0.22324E-02 3318 0.385E-01 0.816E-01
DAV: 15 -0.846346891547E+03 0.50426E-02 -0.22541E-02 3579 0.458E-01 0.795E-01
DAV: 16 -0.846342904060E+03 0.39875E-02 -0.82387E-03 3120 0.258E-01 0.557E-01
DAV: 17 -0.846341937450E+03 0.96661E-03 -0.42556E-03 3039 0.163E-01 0.365E-01
DAV: 18 -0.846343219441E+03 -0.12820E-02 -0.75811E-03 3084 0.168E-01 0.205E-01
DAV: 19 -0.846345107653E+03 -0.18882E-02 -0.38400E-03 3651 0.185E-01 0.122E-01
DAV: 20 -0.846347396697E+03 -0.22890E-02 -0.16676E-03 3084 0.100E-01 0.179E-01
DAV: 21 -0.846349615432E+03 -0.22187E-02 -0.55526E-04 3084 0.551E-02 0.166E-01
DAV: 22 -0.846351334888E+03 -0.17195E-02 -0.10911E-03 3804 0.791E-02 0.504E-02
DAV: 23 -0.846352571774E+03 -0.12369E-02 -0.31518E-04 3120 0.405E-02 0.317E-02
DAV: 24 -0.846353670167E+03 -0.10984E-02 -0.22422E-04 3084 0.337E-02 0.455E-02
DAV: 25 -0.846354234027E+03 -0.56386E-03 -0.11701E-04 2922 0.226E-02 0.139E-02
DAV: 26 -0.846354459737E+03 -0.22571E-03 -0.25631E-05 2247 0.163E-02 0.112E-02
DAV: 27 -0.846354620119E+03 -0.16038E-03 -0.20829E-05 2004 0.140E-02 0.863E-03
DAV: 28 -0.846354684109E+03 -0.63991E-04 -0.85455E-06 1986 0.709E-03 0.364E-03
DAV: 29 -0.846354722213E+03 -0.38104E-04 -0.49167E-06 1986 0.597E-03 0.443E-03
DAV: 30 -0.846354741375E+03 -0.19162E-04 -0.28813E-06 1986 0.369E-03 0.309E-03
DAV: 31 -0.846354746526E+03 -0.51510E-05 -0.11157E-06 1986 0.333E-03
1 F= -.84635475E+03 E0= -.84640280E+03 d E =0.144168E+00