iterations/neb0_image02_iter62_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 0.423382277144E+04 0.42338E+04 -0.23866E+05 2892 0.117E+03
DAV: 2 -0.430508906319E+03 -0.46643E+04 -0.45628E+04 3366 0.329E+02
DAV: 3 -0.943372221508E+03 -0.51286E+03 -0.51066E+03 3120 0.117E+02
DAV: 4 -0.955565565587E+03 -0.12193E+02 -0.12148E+02 3183 0.195E+01
DAV: 5 -0.955965829855E+03 -0.40026E+00 -0.39972E+00 3192 0.320E+00 0.813E+01
DAV: 6 -0.847941522846E+03 0.10802E+03 -0.47059E+02 3057 0.347E+01 0.376E+01
DAV: 7 -0.847475341825E+03 0.46618E+00 -0.14385E+01 3534 0.608E+00 0.146E+01
DAV: 8 -0.847141476671E+03 0.33387E+00 -0.95678E-01 3165 0.236E+00 0.593E+00
DAV: 9 -0.847095770553E+03 0.45706E-01 -0.40719E-01 3192 0.151E+00 0.855E-01
DAV: 10 -0.847102786545E+03 -0.70160E-02 -0.72047E-02 3102 0.602E-01 0.592E-01
DAV: 11 -0.847102938360E+03 -0.15181E-03 -0.66591E-03 3120 0.208E-01 0.336E-01
DAV: 12 -0.847104603441E+03 -0.16651E-02 -0.69509E-03 3048 0.240E-01 0.118E-01
DAV: 13 -0.847108209171E+03 -0.36057E-02 -0.43544E-03 3246 0.208E-01 0.134E-01
DAV: 14 -0.847112403878E+03 -0.41947E-02 -0.28517E-03 3102 0.140E-01 0.935E-02
DAV: 15 -0.847117134173E+03 -0.47303E-02 -0.11201E-03 3129 0.827E-02 0.337E-02
DAV: 16 -0.847119560729E+03 -0.24266E-02 -0.43625E-04 3111 0.480E-02 0.365E-02
DAV: 17 -0.847120652971E+03 -0.10922E-02 -0.19475E-04 3084 0.347E-02 0.246E-02
DAV: 18 -0.847121350295E+03 -0.69732E-03 -0.29603E-05 2436 0.189E-02 0.132E-02
DAV: 19 -0.847121898726E+03 -0.54843E-03 -0.38227E-05 2679 0.209E-02 0.685E-03
DAV: 20 -0.847122003762E+03 -0.10504E-03 -0.29759E-05 2598 0.141E-02 0.640E-03
DAV: 21 -0.847122041600E+03 -0.37837E-04 -0.35127E-06 1995 0.455E-03 0.570E-03
DAV: 22 -0.847122061096E+03 -0.19497E-04 -0.20725E-06 1995 0.340E-03 0.266E-03
DAV: 23 -0.847122068935E+03 -0.78388E-05 -0.16686E-06 1986 0.309E-03
1 F= -.84712207E+03 E0= -.84712593E+03 d E =0.115958E-01