./iterations/neb0_image03_iter34_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 0.423511082947E+04 0.42351E+04 -0.23867E+05 2892 0.117E+03
DAV: 2 -0.428189715902E+03 -0.46633E+04 -0.45643E+04 3348 0.329E+02
DAV: 3 -0.942943992975E+03 -0.51475E+03 -0.51251E+03 3120 0.118E+02
DAV: 4 -0.955278777265E+03 -0.12335E+02 -0.12288E+02 3183 0.196E+01
DAV: 5 -0.955685730091E+03 -0.40695E+00 -0.40641E+00 3201 0.322E+00 0.813E+01
DAV: 6 -0.847494902790E+03 0.10819E+03 -0.47097E+02 3057 0.347E+01 0.377E+01
DAV: 7 -0.847020752996E+03 0.47415E+00 -0.14414E+01 3534 0.610E+00 0.146E+01
DAV: 8 -0.846687200045E+03 0.33355E+00 -0.96312E-01 3174 0.238E+00 0.594E+00
DAV: 9 -0.846642773003E+03 0.44427E-01 -0.41105E-01 3183 0.153E+00 0.859E-01
DAV: 10 -0.846649711430E+03 -0.69384E-02 -0.74715E-02 3111 0.615E-01 0.601E-01
DAV: 11 -0.846649590969E+03 0.12046E-03 -0.67244E-03 3120 0.208E-01 0.346E-01
DAV: 12 -0.846650767901E+03 -0.11769E-02 -0.69063E-03 3066 0.244E-01 0.119E-01
DAV: 13 -0.846654170936E+03 -0.34030E-02 -0.44823E-03 3210 0.216E-01 0.135E-01
DAV: 14 -0.846658353115E+03 -0.41822E-02 -0.30700E-03 3093 0.147E-01 0.952E-02
DAV: 15 -0.846662931197E+03 -0.45781E-02 -0.11471E-03 3174 0.855E-02 0.353E-02
DAV: 16 -0.846665365846E+03 -0.24346E-02 -0.42017E-04 3084 0.496E-02 0.377E-02
DAV: 17 -0.846666435463E+03 -0.10696E-02 -0.24891E-04 3111 0.388E-02 0.265E-02
DAV: 18 -0.846667100784E+03 -0.66532E-03 -0.33543E-05 2562 0.205E-02 0.138E-02
DAV: 19 -0.846667688522E+03 -0.58774E-03 -0.40433E-05 2715 0.220E-02 0.700E-03
DAV: 20 -0.846667794599E+03 -0.10608E-03 -0.31224E-05 2697 0.140E-02 0.661E-03
DAV: 21 -0.846667836721E+03 -0.42122E-04 -0.31015E-06 1986 0.435E-03 0.564E-03
DAV: 22 -0.846667859946E+03 -0.23225E-04 -0.22376E-06 1995 0.341E-03 0.250E-03
DAV: 23 -0.846667869794E+03 -0.98480E-05 -0.15166E-06 1986 0.311E-03
1 F= -.84666787E+03 E0= -.84667174E+03 d E =0.115959E-01