./iterations/neb0_image02_iter22_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 0.423021027260E+04 0.42302E+04 -0.23862E+05 2892 0.117E+03
DAV: 2 -0.431960344318E+03 -0.46622E+04 -0.45621E+04 3375 0.329E+02
DAV: 3 -0.943137529426E+03 -0.51118E+03 -0.50900E+03 3120 0.117E+02
DAV: 4 -0.955296977732E+03 -0.12159E+02 -0.12114E+02 3183 0.195E+01
DAV: 5 -0.955696387630E+03 -0.39941E+00 -0.39887E+00 3192 0.320E+00 0.812E+01
DAV: 6 -0.847676097525E+03 0.10802E+03 -0.47104E+02 3066 0.347E+01 0.376E+01
DAV: 7 -0.847215098652E+03 0.46100E+00 -0.14347E+01 3552 0.608E+00 0.146E+01
DAV: 8 -0.846881709108E+03 0.33339E+00 -0.96067E-01 3165 0.239E+00 0.594E+00
DAV: 9 -0.846838170274E+03 0.43539E-01 -0.41307E-01 3192 0.154E+00 0.857E-01
DAV: 10 -0.846845165814E+03 -0.69955E-02 -0.73605E-02 3120 0.611E-01 0.598E-01
DAV: 11 -0.846845096892E+03 0.68922E-04 -0.66742E-03 3111 0.209E-01 0.341E-01
DAV: 12 -0.846846310015E+03 -0.12131E-02 -0.67352E-03 3048 0.243E-01 0.118E-01
DAV: 13 -0.846849627019E+03 -0.33170E-02 -0.44153E-03 3210 0.216E-01 0.133E-01
DAV: 14 -0.846853688174E+03 -0.40612E-02 -0.30463E-03 3102 0.146E-01 0.927E-02
DAV: 15 -0.846858331436E+03 -0.46433E-02 -0.12479E-03 3102 0.887E-02 0.386E-02
DAV: 16 -0.846860524070E+03 -0.21926E-02 -0.37689E-04 3111 0.490E-02 0.376E-02
DAV: 17 -0.846861580092E+03 -0.10560E-02 -0.25803E-04 3111 0.378E-02 0.269E-02
DAV: 18 -0.846862272782E+03 -0.69269E-03 -0.32160E-05 2490 0.205E-02 0.141E-02
DAV: 19 -0.846862850614E+03 -0.57783E-03 -0.43383E-05 2733 0.220E-02 0.710E-03
DAV: 20 -0.846862945419E+03 -0.94805E-04 -0.29863E-05 2616 0.136E-02 0.666E-03
DAV: 21 -0.846862984767E+03 -0.39349E-04 -0.32263E-06 1986 0.422E-03 0.571E-03
DAV: 22 -0.846863008006E+03 -0.23238E-04 -0.22460E-06 1995 0.350E-03 0.258E-03
DAV: 23 -0.846863017980E+03 -0.99749E-05 -0.16431E-06 1977 0.335E-03
1 F= -.84686302E+03 E0= -.84686688E+03 d E =0.115958E-01