iterations/neb0_image01_iter84_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 0.423279264681E+04 0.42328E+04 -0.23864E+05 2892 0.117E+03
DAV: 2 -0.430605512637E+03 -0.46634E+04 -0.45606E+04 3366 0.329E+02
DAV: 3 -0.943529151507E+03 -0.51292E+03 -0.51070E+03 3120 0.117E+02
DAV: 4 -0.955726593802E+03 -0.12197E+02 -0.12153E+02 3183 0.195E+01
DAV: 5 -0.956127354287E+03 -0.40076E+00 -0.40023E+00 3201 0.320E+00 0.813E+01
DAV: 6 -0.848065603705E+03 0.10806E+03 -0.47085E+02 3066 0.347E+01 0.376E+01
DAV: 7 -0.847597485078E+03 0.46812E+00 -0.14407E+01 3543 0.606E+00 0.146E+01
DAV: 8 -0.847258977050E+03 0.33851E+00 -0.95810E-01 3138 0.236E+00 0.593E+00
DAV: 9 -0.847212051511E+03 0.46926E-01 -0.41118E-01 3192 0.150E+00 0.856E-01
DAV: 10 -0.847218428933E+03 -0.63774E-02 -0.70062E-02 3156 0.593E-01 0.587E-01
DAV: 11 -0.847218258772E+03 0.17016E-03 -0.64135E-03 3120 0.207E-01 0.330E-01
DAV: 12 -0.847219757178E+03 -0.14984E-02 -0.70754E-03 3039 0.243E-01 0.117E-01
DAV: 13 -0.847223161776E+03 -0.34046E-02 -0.43412E-03 3210 0.208E-01 0.134E-01
DAV: 14 -0.847227171209E+03 -0.40094E-02 -0.27669E-03 3111 0.137E-01 0.938E-02
DAV: 15 -0.847232133939E+03 -0.49627E-02 -0.12285E-03 3048 0.871E-02 0.361E-02
DAV: 16 -0.847234334838E+03 -0.22009E-02 -0.40894E-04 3147 0.476E-02 0.370E-02
DAV: 17 -0.847235368989E+03 -0.10342E-02 -0.18577E-04 3084 0.328E-02 0.247E-02
DAV: 18 -0.847236113004E+03 -0.74402E-03 -0.27586E-05 2364 0.180E-02 0.133E-02
DAV: 19 -0.847236668502E+03 -0.55550E-03 -0.39305E-05 2688 0.207E-02 0.737E-03
DAV: 20 -0.847236765818E+03 -0.97316E-04 -0.32450E-05 2697 0.146E-02 0.679E-03
DAV: 21 -0.847236798193E+03 -0.32374E-04 -0.34823E-06 2004 0.433E-03 0.586E-03
DAV: 22 -0.847236817857E+03 -0.19664E-04 -0.20358E-06 1995 0.333E-03 0.273E-03
DAV: 23 -0.847236826427E+03 -0.85703E-05 -0.15768E-06 1977 0.304E-03
1 F= -.84723683E+03 E0= -.84724069E+03 d E =0.115958E-01