iterations/neb0_image02_iter74_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 0.423468524356E+04 0.42347E+04 -0.23866E+05 2892 0.117E+03
DAV: 2 -0.430317655378E+03 -0.46650E+04 -0.45633E+04 3357 0.329E+02
DAV: 3 -0.943381358435E+03 -0.51306E+03 -0.51086E+03 3120 0.117E+02
DAV: 4 -0.955595093814E+03 -0.12214E+02 -0.12168E+02 3183 0.195E+01
DAV: 5 -0.955995937509E+03 -0.40084E+00 -0.40029E+00 3183 0.320E+00 0.813E+01
DAV: 6 -0.847973884704E+03 0.10802E+03 -0.47049E+02 3057 0.347E+01 0.376E+01
DAV: 7 -0.847504479210E+03 0.46941E+00 -0.14405E+01 3534 0.608E+00 0.146E+01
DAV: 8 -0.847167500033E+03 0.33698E+00 -0.95818E-01 3165 0.236E+00 0.593E+00
DAV: 9 -0.847120554194E+03 0.46946E-01 -0.40791E-01 3183 0.151E+00 0.855E-01
DAV: 10 -0.847127118893E+03 -0.65647E-02 -0.72072E-02 3111 0.602E-01 0.593E-01
DAV: 11 -0.847127066747E+03 0.52146E-04 -0.66735E-03 3120 0.209E-01 0.336E-01
DAV: 12 -0.847128577695E+03 -0.15109E-02 -0.70116E-03 3030 0.240E-01 0.118E-01
DAV: 13 -0.847132218636E+03 -0.36409E-02 -0.44155E-03 3210 0.209E-01 0.135E-01
DAV: 14 -0.847136503348E+03 -0.42847E-02 -0.29140E-03 3111 0.141E-01 0.937E-02
DAV: 15 -0.847141362181E+03 -0.48588E-02 -0.11806E-03 3102 0.847E-02 0.346E-02
DAV: 16 -0.847143700583E+03 -0.23384E-02 -0.41560E-04 3129 0.479E-02 0.365E-02
DAV: 17 -0.847144786599E+03 -0.10860E-02 -0.19703E-04 3084 0.344E-02 0.249E-02
DAV: 18 -0.847145513973E+03 -0.72737E-03 -0.29591E-05 2436 0.191E-02 0.132E-02
DAV: 19 -0.847146054456E+03 -0.54048E-03 -0.38462E-05 2679 0.208E-02 0.687E-03
DAV: 20 -0.847146160417E+03 -0.10596E-03 -0.30047E-05 2625 0.142E-02 0.652E-03
DAV: 21 -0.847146196161E+03 -0.35744E-04 -0.34716E-06 1995 0.438E-03 0.574E-03
DAV: 22 -0.847146215966E+03 -0.19804E-04 -0.20322E-06 1995 0.334E-03 0.262E-03
DAV: 23 -0.847146224072E+03 -0.81069E-05 -0.16018E-06 1986 0.308E-03
1 F= -.84714622E+03 E0= -.84715009E+03 d E =0.115958E-01