iterations/neb0_image03_iter31_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 0.423497183448E+04 0.42350E+04 -0.23867E+05 2892 0.117E+03
DAV: 2 -0.428183765474E+03 -0.46632E+04 -0.45645E+04 3348 0.329E+02
DAV: 3 -0.942927941336E+03 -0.51474E+03 -0.51250E+03 3120 0.118E+02
DAV: 4 -0.955261709467E+03 -0.12334E+02 -0.12287E+02 3183 0.196E+01
DAV: 5 -0.955669564272E+03 -0.40785E+00 -0.40733E+00 3219 0.322E+00 0.813E+01
DAV: 6 -0.847439051116E+03 0.10823E+03 -0.47104E+02 3057 0.347E+01 0.377E+01
DAV: 7 -0.846955618573E+03 0.48343E+00 -0.14459E+01 3534 0.613E+00 0.146E+01
DAV: 8 -0.846624678765E+03 0.33094E+00 -0.97279E-01 3165 0.238E+00 0.595E+00
DAV: 9 -0.846581032610E+03 0.43646E-01 -0.41054E-01 3183 0.152E+00 0.859E-01
DAV: 10 -0.846587996114E+03 -0.69635E-02 -0.72833E-02 3111 0.607E-01 0.599E-01
DAV: 11 -0.846588008219E+03 -0.12106E-04 -0.67072E-03 3111 0.210E-01 0.340E-01
DAV: 12 -0.846589296829E+03 -0.12886E-02 -0.66886E-03 3039 0.241E-01 0.117E-01
DAV: 13 -0.846592718747E+03 -0.34219E-02 -0.43111E-03 3219 0.211E-01 0.133E-01
DAV: 14 -0.846596832217E+03 -0.41135E-02 -0.28953E-03 3093 0.142E-01 0.927E-02
DAV: 15 -0.846601346444E+03 -0.45142E-02 -0.11065E-03 3120 0.851E-02 0.344E-02
DAV: 16 -0.846603749595E+03 -0.24032E-02 -0.42949E-04 3084 0.499E-02 0.367E-02
DAV: 17 -0.846604822085E+03 -0.10725E-02 -0.22533E-04 3102 0.374E-02 0.252E-02
DAV: 18 -0.846605473964E+03 -0.65188E-03 -0.30709E-05 2517 0.194E-02 0.136E-02
DAV: 19 -0.846606027269E+03 -0.55330E-03 -0.40004E-05 2679 0.216E-02 0.677E-03
DAV: 20 -0.846606130937E+03 -0.10367E-03 -0.29659E-05 2670 0.138E-02 0.654E-03
DAV: 21 -0.846606174379E+03 -0.43442E-04 -0.33064E-06 2004 0.464E-03 0.561E-03
DAV: 22 -0.846606195703E+03 -0.21324E-04 -0.22164E-06 1986 0.348E-03 0.259E-03
DAV: 23 -0.846606204491E+03 -0.87883E-05 -0.15147E-06 1986 0.303E-03
1 F= -.84660620E+03 E0= -.84661007E+03 d E =0.115959E-01