./iterations/neb0_image01_iter30_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 0.423105928561E+04 0.42311E+04 -0.23863E+05 2892 0.117E+03
DAV: 2 -0.430831431236E+03 -0.46619E+04 -0.45588E+04 3360 0.329E+02
DAV: 3 -0.943481065081E+03 -0.51265E+03 -0.51045E+03 3120 0.117E+02
DAV: 4 -0.955688477121E+03 -0.12207E+02 -0.12162E+02 3183 0.195E+01
DAV: 5 -0.956090052562E+03 -0.40158E+00 -0.40104E+00 3201 0.320E+00 0.812E+01
DAV: 6 -0.848004897981E+03 0.10809E+03 -0.47119E+02 3066 0.347E+01 0.376E+01
DAV: 7 -0.847539890310E+03 0.46501E+00 -0.14369E+01 3543 0.606E+00 0.146E+01
DAV: 8 -0.847205342267E+03 0.33455E+00 -0.95665E-01 3165 0.237E+00 0.593E+00
DAV: 9 -0.847161821106E+03 0.43521E-01 -0.41028E-01 3192 0.151E+00 0.858E-01
DAV: 10 -0.847168604975E+03 -0.67839E-02 -0.70587E-02 3129 0.596E-01 0.588E-01
DAV: 11 -0.847168585480E+03 0.19495E-04 -0.64902E-03 3120 0.209E-01 0.332E-01
DAV: 12 -0.847170182471E+03 -0.15970E-02 -0.69686E-03 3039 0.243E-01 0.117E-01
DAV: 13 -0.847173545435E+03 -0.33630E-02 -0.42405E-03 3192 0.208E-01 0.133E-01
DAV: 14 -0.847177421416E+03 -0.38760E-02 -0.27701E-03 3129 0.137E-01 0.934E-02
DAV: 15 -0.847182271401E+03 -0.48500E-02 -0.12295E-03 3075 0.885E-02 0.365E-02
DAV: 16 -0.847184425303E+03 -0.21539E-02 -0.40436E-04 3120 0.475E-02 0.363E-02
DAV: 17 -0.847185464004E+03 -0.10387E-02 -0.18550E-04 3075 0.328E-02 0.245E-02
DAV: 18 -0.847186194238E+03 -0.73023E-03 -0.26395E-05 2337 0.181E-02 0.134E-02
DAV: 19 -0.847186731798E+03 -0.53756E-03 -0.38986E-05 2661 0.208E-02 0.720E-03
DAV: 20 -0.847186827188E+03 -0.95390E-04 -0.32360E-05 2697 0.145E-02 0.690E-03
DAV: 21 -0.847186859978E+03 -0.32790E-04 -0.34083E-06 2004 0.439E-03 0.596E-03
DAV: 22 -0.847186879338E+03 -0.19360E-04 -0.21065E-06 1995 0.347E-03 0.273E-03
DAV: 23 -0.847186887460E+03 -0.81223E-05 -0.15789E-06 1986 0.306E-03
1 F= -.84718689E+03 E0= -.84719075E+03 d E =0.115958E-01