iterations/neb0_image07_iter57_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 0.423814060458E+04 0.42381E+04 -0.23863E+05 2892 0.117E+03
DAV: 2 -0.428859211279E+03 -0.46670E+04 -0.45691E+04 3369 0.329E+02
DAV: 3 -0.942777946468E+03 -0.51392E+03 -0.51170E+03 3120 0.117E+02
DAV: 4 -0.955021391036E+03 -0.12243E+02 -0.12198E+02 3183 0.195E+01
DAV: 5 -0.955422965594E+03 -0.40157E+00 -0.40104E+00 3201 0.320E+00 0.813E+01
DAV: 6 -0.847447393867E+03 0.10798E+03 -0.47073E+02 3102 0.348E+01 0.376E+01
DAV: 7 -0.846815058924E+03 0.63233E+00 -0.14866E+01 3516 0.653E+00 0.148E+01
DAV: 8 -0.846489425827E+03 0.32563E+00 -0.10838E+00 3183 0.295E+00 0.598E+00
DAV: 9 -0.846409915700E+03 0.79510E-01 -0.70535E-01 3435 0.238E+00 0.142E+00
DAV: 10 -0.846397659357E+03 0.12256E-01 -0.14234E-01 3192 0.925E-01 0.154E+00
DAV: 11 -0.846374944854E+03 0.22715E-01 -0.35336E-02 3219 0.382E-01 0.116E+00
DAV: 12 -0.846375627064E+03 -0.68221E-03 -0.45016E-02 4173 0.687E-01 0.139E+00
DAV: 13 -0.846358732903E+03 0.16894E-01 -0.33276E-02 3471 0.443E-01 0.695E-01
DAV: 14 -0.846360546027E+03 -0.18131E-02 -0.51658E-02 3714 0.455E-01 0.108E+00
DAV: 15 -0.846354724151E+03 0.58219E-02 -0.11971E-02 3696 0.383E-01 0.700E-01
DAV: 16 -0.846351958995E+03 0.27652E-02 -0.14662E-02 3363 0.229E-01 0.309E-01
DAV: 17 -0.846351035299E+03 0.92370E-03 -0.36897E-03 3048 0.170E-01 0.155E-01
DAV: 18 -0.846352293886E+03 -0.12586E-02 -0.38208E-03 3174 0.218E-01 0.251E-01
DAV: 19 -0.846354456862E+03 -0.21630E-02 -0.52904E-03 3228 0.192E-01 0.147E-01
DAV: 20 -0.846356667311E+03 -0.22104E-02 -0.16421E-03 3102 0.956E-02 0.120E-01
DAV: 21 -0.846358846477E+03 -0.21792E-02 -0.11552E-03 3102 0.682E-02 0.116E-01
DAV: 22 -0.846360683638E+03 -0.18372E-02 -0.60535E-04 3093 0.495E-02 0.663E-02
DAV: 23 -0.846362227048E+03 -0.15434E-02 -0.20953E-04 3084 0.371E-02 0.553E-02
DAV: 24 -0.846363074496E+03 -0.84745E-03 -0.19668E-04 3093 0.279E-02 0.262E-02
DAV: 25 -0.846363422018E+03 -0.34752E-03 -0.43016E-05 2778 0.156E-02 0.274E-02
DAV: 26 -0.846363652784E+03 -0.23077E-03 -0.13769E-05 2040 0.115E-02 0.257E-02
DAV: 27 -0.846363781372E+03 -0.12859E-03 -0.21015E-05 2076 0.985E-03 0.869E-03
DAV: 28 -0.846363838197E+03 -0.56825E-04 -0.58214E-06 1986 0.629E-03 0.416E-03
DAV: 29 -0.846363866299E+03 -0.28102E-04 -0.34183E-06 1986 0.456E-03 0.257E-03
DAV: 30 -0.846363874728E+03 -0.84291E-05 -0.10396E-06 1986 0.257E-03
1 F= -.84636387E+03 E0= -.84641163E+03 d E =0.143265E+00