iterations/neb0_image02_iter72_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 0.423450796011E+04 0.42345E+04 -0.23866E+05 2892 0.117E+03
DAV: 2 -0.430317691358E+03 -0.46648E+04 -0.45632E+04 3357 0.329E+02
DAV: 3 -0.943374794284E+03 -0.51306E+03 -0.51085E+03 3120 0.117E+02
DAV: 4 -0.955589960894E+03 -0.12215E+02 -0.12169E+02 3183 0.195E+01
DAV: 5 -0.955990887856E+03 -0.40093E+00 -0.40037E+00 3183 0.320E+00 0.813E+01
DAV: 6 -0.847967557680E+03 0.10802E+03 -0.47051E+02 3057 0.347E+01 0.376E+01
DAV: 7 -0.847498699723E+03 0.46886E+00 -0.14399E+01 3534 0.608E+00 0.146E+01
DAV: 8 -0.847162516336E+03 0.33618E+00 -0.95815E-01 3165 0.236E+00 0.593E+00
DAV: 9 -0.847115978341E+03 0.46538E-01 -0.40756E-01 3192 0.151E+00 0.855E-01
DAV: 10 -0.847122627274E+03 -0.66489E-02 -0.71810E-02 3102 0.602E-01 0.592E-01
DAV: 11 -0.847122632722E+03 -0.54481E-05 -0.66880E-03 3120 0.209E-01 0.335E-01
DAV: 12 -0.847124202700E+03 -0.15700E-02 -0.69467E-03 3048 0.240E-01 0.118E-01
DAV: 13 -0.847127847533E+03 -0.36448E-02 -0.43972E-03 3219 0.209E-01 0.135E-01
DAV: 14 -0.847132115869E+03 -0.42683E-02 -0.28832E-03 3102 0.141E-01 0.933E-02
DAV: 15 -0.847136918167E+03 -0.48023E-02 -0.11543E-03 3102 0.840E-02 0.341E-02
DAV: 16 -0.847139272904E+03 -0.23547E-02 -0.41959E-04 3111 0.477E-02 0.363E-02
DAV: 17 -0.847140364625E+03 -0.10917E-02 -0.19371E-04 3084 0.343E-02 0.246E-02
DAV: 18 -0.847141084215E+03 -0.71959E-03 -0.29266E-05 2427 0.190E-02 0.131E-02
DAV: 19 -0.847141619666E+03 -0.53545E-03 -0.38302E-05 2688 0.208E-02 0.683E-03
DAV: 20 -0.847141725267E+03 -0.10560E-03 -0.29918E-05 2625 0.142E-02 0.654E-03
DAV: 21 -0.847141760884E+03 -0.35617E-04 -0.34875E-06 1995 0.442E-03 0.576E-03
DAV: 22 -0.847141780202E+03 -0.19318E-04 -0.20288E-06 1995 0.335E-03 0.265E-03
DAV: 23 -0.847141788098E+03 -0.78955E-05 -0.16188E-06 1986 0.307E-03
1 F= -.84714179E+03 E0= -.84714565E+03 d E =0.115958E-01