./iterations/neb0_image03_iter52_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 0.423562870903E+04 0.42356E+04 -0.23867E+05 2892 0.117E+03
DAV: 2 -0.430118226983E+03 -0.46657E+04 -0.45662E+04 3363 0.329E+02
DAV: 3 -0.943047168203E+03 -0.51293E+03 -0.51072E+03 3120 0.117E+02
DAV: 4 -0.955283117741E+03 -0.12236E+02 -0.12190E+02 3192 0.195E+01
DAV: 5 -0.955685623215E+03 -0.40251E+00 -0.40198E+00 3210 0.321E+00 0.812E+01
DAV: 6 -0.847638477580E+03 0.10805E+03 -0.47044E+02 3057 0.347E+01 0.376E+01
DAV: 7 -0.847177915122E+03 0.46056E+00 -0.14457E+01 3534 0.610E+00 0.146E+01
DAV: 8 -0.846845296206E+03 0.33262E+00 -0.96284E-01 3165 0.236E+00 0.593E+00
DAV: 9 -0.846800962529E+03 0.44334E-01 -0.40719E-01 3192 0.152E+00 0.855E-01
DAV: 10 -0.846807845813E+03 -0.68833E-02 -0.74451E-02 3120 0.611E-01 0.601E-01
DAV: 11 -0.846807797092E+03 0.48721E-04 -0.66894E-03 3129 0.207E-01 0.347E-01
DAV: 12 -0.846809195835E+03 -0.13987E-02 -0.70595E-03 3066 0.242E-01 0.120E-01
DAV: 13 -0.846812803950E+03 -0.36081E-02 -0.44770E-03 3246 0.213E-01 0.136E-01
DAV: 14 -0.846817119534E+03 -0.43156E-02 -0.30054E-03 3075 0.144E-01 0.961E-02
DAV: 15 -0.846821806920E+03 -0.46874E-02 -0.11238E-03 3165 0.825E-02 0.341E-02
DAV: 16 -0.846824353066E+03 -0.25461E-02 -0.45744E-04 3084 0.503E-02 0.379E-02
DAV: 17 -0.846825419161E+03 -0.10661E-02 -0.22833E-04 3147 0.380E-02 0.261E-02
DAV: 18 -0.846826077643E+03 -0.65848E-03 -0.31806E-05 2490 0.195E-02 0.141E-02
DAV: 19 -0.846826676825E+03 -0.59918E-03 -0.40971E-05 2661 0.223E-02 0.711E-03
DAV: 20 -0.846826786652E+03 -0.10983E-03 -0.32746E-05 2706 0.144E-02 0.653E-03
DAV: 21 -0.846826829852E+03 -0.43200E-04 -0.32365E-06 1995 0.453E-03 0.571E-03
DAV: 22 -0.846826852961E+03 -0.23109E-04 -0.21826E-06 1995 0.341E-03 0.258E-03
DAV: 23 -0.846826862547E+03 -0.95861E-05 -0.15943E-06 1986 0.311E-03
1 F= -.84682686E+03 E0= -.84683073E+03 d E =0.115959E-01