iterations/neb0_image01_iter79_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 0.423265588097E+04 0.42327E+04 -0.23864E+05 2892 0.117E+03
DAV: 2 -0.430585854093E+03 -0.46632E+04 -0.45605E+04 3366 0.329E+02
DAV: 3 -0.943515086914E+03 -0.51293E+03 -0.51070E+03 3120 0.117E+02
DAV: 4 -0.955715086362E+03 -0.12200E+02 -0.12155E+02 3183 0.195E+01
DAV: 5 -0.956115571542E+03 -0.40049E+00 -0.39994E+00 3192 0.320E+00 0.813E+01
DAV: 6 -0.848064248087E+03 0.10805E+03 -0.47081E+02 3066 0.347E+01 0.376E+01
DAV: 7 -0.847596731095E+03 0.46752E+00 -0.14410E+01 3543 0.606E+00 0.146E+01
DAV: 8 -0.847257819543E+03 0.33891E+00 -0.95993E-01 3138 0.236E+00 0.593E+00
DAV: 9 -0.847210450521E+03 0.47369E-01 -0.41124E-01 3192 0.151E+00 0.856E-01
DAV: 10 -0.847216806168E+03 -0.63556E-02 -0.70420E-02 3147 0.594E-01 0.589E-01
DAV: 11 -0.847216618214E+03 0.18795E-03 -0.64498E-03 3120 0.207E-01 0.332E-01
DAV: 12 -0.847218081535E+03 -0.14633E-02 -0.70912E-03 3048 0.243E-01 0.117E-01
DAV: 13 -0.847221487514E+03 -0.34060E-02 -0.43895E-03 3192 0.209E-01 0.135E-01
DAV: 14 -0.847225517687E+03 -0.40302E-02 -0.28014E-03 3111 0.137E-01 0.940E-02
DAV: 15 -0.847230487617E+03 -0.49699E-02 -0.12398E-03 3048 0.871E-02 0.364E-02
DAV: 16 -0.847232696811E+03 -0.22092E-02 -0.40506E-04 3138 0.477E-02 0.370E-02
DAV: 17 -0.847233739164E+03 -0.10424E-02 -0.19416E-04 3084 0.334E-02 0.251E-02
DAV: 18 -0.847234472471E+03 -0.73331E-03 -0.27619E-05 2346 0.183E-02 0.134E-02
DAV: 19 -0.847235036353E+03 -0.56388E-03 -0.41275E-05 2697 0.211E-02 0.732E-03
DAV: 20 -0.847235130885E+03 -0.94531E-04 -0.32332E-05 2688 0.144E-02 0.685E-03
DAV: 21 -0.847235164043E+03 -0.33158E-04 -0.33812E-06 2004 0.423E-03 0.589E-03
DAV: 22 -0.847235184260E+03 -0.20217E-04 -0.20647E-06 1995 0.333E-03 0.273E-03
DAV: 23 -0.847235192988E+03 -0.87287E-05 -0.16133E-06 1977 0.308E-03
1 F= -.84723519E+03 E0= -.84723906E+03 d E =0.115958E-01