iterations/neb0_image06_iter84_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 0.423824032117E+04 0.42382E+04 -0.23861E+05 2892 0.117E+03
DAV: 2 -0.426863921649E+03 -0.46651E+04 -0.45671E+04 3366 0.329E+02
DAV: 3 -0.942284081469E+03 -0.51542E+03 -0.51319E+03 3120 0.118E+02
DAV: 4 -0.954612705558E+03 -0.12329E+02 -0.12282E+02 3192 0.196E+01
DAV: 5 -0.955018607212E+03 -0.40590E+00 -0.40537E+00 3183 0.322E+00 0.811E+01
DAV: 6 -0.847337323101E+03 0.10768E+03 -0.47013E+02 3102 0.348E+01 0.375E+01
DAV: 7 -0.846665421979E+03 0.67190E+00 -0.14891E+01 3543 0.666E+00 0.148E+01
DAV: 8 -0.846402138299E+03 0.26328E+00 -0.95047E-01 3219 0.309E+00 0.596E+00
DAV: 9 -0.846290661695E+03 0.11148E+00 -0.72026E-01 3579 0.238E+00 0.162E+00
DAV: 10 -0.846282803883E+03 0.78578E-02 -0.33275E-01 3219 0.118E+00 0.139E+00
DAV: 11 -0.846269167621E+03 0.13636E-01 -0.18487E-01 3228 0.719E-01 0.169E+00
DAV: 12 -0.846275615758E+03 -0.64481E-02 -0.41583E-02 4326 0.697E-01 0.104E+00
DAV: 13 -0.846259481199E+03 0.16135E-01 -0.15646E-02 3075 0.379E-01 0.953E-01
DAV: 14 -0.846254730154E+03 0.47510E-02 -0.13100E-01 4227 0.506E-01 0.110E+00
DAV: 15 -0.846246670907E+03 0.80592E-02 -0.77703E-03 3219 0.337E-01 0.260E-01
DAV: 16 -0.846253997994E+03 -0.73271E-02 -0.35929E-02 3246 0.252E-01 0.988E-01
DAV: 17 -0.846247929721E+03 0.60683E-02 -0.27001E-03 3426 0.248E-01 0.190E-01
DAV: 18 -0.846252426924E+03 -0.44972E-02 -0.24353E-03 3093 0.107E-01 0.186E-01
DAV: 19 -0.846254543501E+03 -0.21166E-02 -0.88222E-04 3102 0.680E-02 0.164E-01
DAV: 20 -0.846257507521E+03 -0.29640E-02 -0.67882E-04 3075 0.714E-02 0.586E-02
DAV: 21 -0.846259250374E+03 -0.17429E-02 -0.46056E-04 3174 0.557E-02 0.809E-02
DAV: 22 -0.846260268304E+03 -0.10179E-02 -0.16410E-04 3093 0.313E-02 0.391E-02
DAV: 23 -0.846261097291E+03 -0.82899E-03 -0.81602E-05 2994 0.280E-02 0.326E-02
DAV: 24 -0.846261528033E+03 -0.43074E-03 -0.59951E-05 2877 0.204E-02 0.274E-02
DAV: 25 -0.846261782999E+03 -0.25497E-03 -0.14543E-05 2049 0.124E-02 0.133E-02
DAV: 26 -0.846261900933E+03 -0.11793E-03 -0.13290E-05 2022 0.897E-03 0.145E-02
DAV: 27 -0.846261925382E+03 -0.24450E-04 -0.42109E-06 2004 0.598E-03 0.137E-02
DAV: 28 -0.846261943708E+03 -0.18326E-04 -0.31896E-06 1950 0.548E-03 0.349E-03
DAV: 29 -0.846261956585E+03 -0.12877E-04 -0.22816E-06 1977 0.458E-03 0.748E-03
DAV: 30 -0.846261958661E+03 -0.20756E-05 -0.12437E-06 1995 0.262E-03
1 F= -.84626196E+03 E0= -.84630280E+03 d E =0.122517E+00