iterations/neb0_image01_iter78_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 0.423268584618E+04 0.42327E+04 -0.23864E+05 2892 0.117E+03
DAV: 2 -0.430600725906E+03 -0.46633E+04 -0.45605E+04 3366 0.329E+02
DAV: 3 -0.943527552925E+03 -0.51293E+03 -0.51070E+03 3120 0.117E+02
DAV: 4 -0.955727102143E+03 -0.12200E+02 -0.12155E+02 3183 0.195E+01
DAV: 5 -0.956127593899E+03 -0.40049E+00 -0.39995E+00 3192 0.320E+00 0.813E+01
DAV: 6 -0.848064586207E+03 0.10806E+03 -0.47085E+02 3066 0.347E+01 0.376E+01
DAV: 7 -0.847595574100E+03 0.46901E+00 -0.14405E+01 3543 0.606E+00 0.146E+01
DAV: 8 -0.847256750180E+03 0.33882E+00 -0.95752E-01 3138 0.236E+00 0.593E+00
DAV: 9 -0.847209453530E+03 0.47297E-01 -0.41144E-01 3192 0.150E+00 0.856E-01
DAV: 10 -0.847215782939E+03 -0.63294E-02 -0.70453E-02 3147 0.595E-01 0.587E-01
DAV: 11 -0.847215577385E+03 0.20555E-03 -0.64554E-03 3120 0.207E-01 0.331E-01
DAV: 12 -0.847217037098E+03 -0.14597E-02 -0.71104E-03 3048 0.243E-01 0.117E-01
DAV: 13 -0.847220442486E+03 -0.34054E-02 -0.43608E-03 3192 0.209E-01 0.135E-01
DAV: 14 -0.847224476097E+03 -0.40336E-02 -0.28127E-03 3111 0.138E-01 0.939E-02
DAV: 15 -0.847229440689E+03 -0.49646E-02 -0.12383E-03 3048 0.875E-02 0.363E-02
DAV: 16 -0.847231654615E+03 -0.22139E-02 -0.40601E-04 3138 0.477E-02 0.368E-02
DAV: 17 -0.847232703243E+03 -0.10486E-02 -0.19062E-04 3084 0.333E-02 0.248E-02
DAV: 18 -0.847233437743E+03 -0.73450E-03 -0.27246E-05 2337 0.182E-02 0.135E-02
DAV: 19 -0.847233995029E+03 -0.55729E-03 -0.40649E-05 2688 0.210E-02 0.735E-03
DAV: 20 -0.847234090020E+03 -0.94991E-04 -0.33043E-05 2706 0.146E-02 0.696E-03
DAV: 21 -0.847234122552E+03 -0.32532E-04 -0.34623E-06 2004 0.430E-03 0.599E-03
DAV: 22 -0.847234142239E+03 -0.19688E-04 -0.20775E-06 1995 0.334E-03 0.281E-03
DAV: 23 -0.847234150849E+03 -0.86093E-05 -0.16601E-06 1977 0.308E-03
1 F= -.84723415E+03 E0= -.84723802E+03 d E =0.115958E-01