iterations/neb0_image02_iter77_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 0.423488052742E+04 0.42349E+04 -0.23866E+05 2892 0.117E+03
DAV: 2 -0.430302300416E+03 -0.46652E+04 -0.45634E+04 3357 0.329E+02
DAV: 3 -0.943383306044E+03 -0.51308E+03 -0.51087E+03 3120 0.117E+02
DAV: 4 -0.955596228327E+03 -0.12213E+02 -0.12167E+02 3183 0.195E+01
DAV: 5 -0.955997409102E+03 -0.40118E+00 -0.40064E+00 3192 0.320E+00 0.813E+01
DAV: 6 -0.847978697369E+03 0.10802E+03 -0.47046E+02 3057 0.347E+01 0.376E+01
DAV: 7 -0.847508051189E+03 0.47065E+00 -0.14404E+01 3534 0.608E+00 0.146E+01
DAV: 8 -0.847170298842E+03 0.33775E+00 -0.95789E-01 3156 0.236E+00 0.593E+00
DAV: 9 -0.847122995239E+03 0.47304E-01 -0.40808E-01 3192 0.151E+00 0.855E-01
DAV: 10 -0.847129425671E+03 -0.64304E-02 -0.71866E-02 3093 0.602E-01 0.592E-01
DAV: 11 -0.847129330834E+03 0.94837E-04 -0.66773E-03 3120 0.209E-01 0.335E-01
DAV: 12 -0.847130788648E+03 -0.14578E-02 -0.69862E-03 3030 0.240E-01 0.118E-01
DAV: 13 -0.847134428978E+03 -0.36403E-02 -0.44324E-03 3210 0.209E-01 0.135E-01
DAV: 14 -0.847138737533E+03 -0.43086E-02 -0.29167E-03 3111 0.141E-01 0.935E-02
DAV: 15 -0.847143584586E+03 -0.48471E-02 -0.11642E-03 3111 0.845E-02 0.343E-02
DAV: 16 -0.847145933081E+03 -0.23485E-02 -0.41520E-04 3111 0.477E-02 0.363E-02
DAV: 17 -0.847147028836E+03 -0.10958E-02 -0.19613E-04 3084 0.344E-02 0.248E-02
DAV: 18 -0.847147758157E+03 -0.72932E-03 -0.29740E-05 2436 0.192E-02 0.131E-02
DAV: 19 -0.847148298793E+03 -0.54064E-03 -0.38424E-05 2688 0.208E-02 0.688E-03
DAV: 20 -0.847148404643E+03 -0.10585E-03 -0.30176E-05 2616 0.143E-02 0.653E-03
DAV: 21 -0.847148439227E+03 -0.34584E-04 -0.35537E-06 2004 0.438E-03 0.578E-03
DAV: 22 -0.847148458374E+03 -0.19146E-04 -0.20060E-06 1986 0.328E-03 0.270E-03
DAV: 23 -0.847148466555E+03 -0.81816E-05 -0.16302E-06 1995 0.308E-03
1 F= -.84714847E+03 E0= -.84715233E+03 d E =0.115958E-01