iterations/neb0_image03_iter57_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 0.423628642532E+04 0.42363E+04 -0.23868E+05 2892 0.117E+03
DAV: 2 -0.430151335533E+03 -0.46664E+04 -0.45667E+04 3363 0.329E+02
DAV: 3 -0.943106835045E+03 -0.51296E+03 -0.51075E+03 3120 0.117E+02
DAV: 4 -0.955338077914E+03 -0.12231E+02 -0.12186E+02 3183 0.195E+01
DAV: 5 -0.955740503237E+03 -0.40243E+00 -0.40190E+00 3210 0.321E+00 0.813E+01
DAV: 6 -0.847682987752E+03 0.10806E+03 -0.47041E+02 3057 0.347E+01 0.376E+01
DAV: 7 -0.847219353474E+03 0.46363E+00 -0.14471E+01 3534 0.610E+00 0.146E+01
DAV: 8 -0.846884991049E+03 0.33436E+00 -0.96687E-01 3165 0.237E+00 0.593E+00
DAV: 9 -0.846839229166E+03 0.45762E-01 -0.40769E-01 3192 0.153E+00 0.855E-01
DAV: 10 -0.846846055937E+03 -0.68268E-02 -0.74928E-02 3120 0.612E-01 0.602E-01
DAV: 11 -0.846845992158E+03 0.63779E-04 -0.67132E-03 3129 0.206E-01 0.348E-01
DAV: 12 -0.846847423092E+03 -0.14309E-02 -0.70969E-03 3066 0.243E-01 0.120E-01
DAV: 13 -0.846851097319E+03 -0.36742E-02 -0.45600E-03 3246 0.213E-01 0.136E-01
DAV: 14 -0.846855473708E+03 -0.43764E-02 -0.29956E-03 3075 0.144E-01 0.962E-02
DAV: 15 -0.846860132868E+03 -0.46592E-02 -0.10792E-03 3183 0.801E-02 0.337E-02
DAV: 16 -0.846862773848E+03 -0.26410E-02 -0.47842E-04 3075 0.506E-02 0.381E-02
DAV: 17 -0.846863846621E+03 -0.10728E-02 -0.22530E-04 3138 0.378E-02 0.258E-02
DAV: 18 -0.846864508539E+03 -0.66192E-03 -0.32102E-05 2526 0.192E-02 0.142E-02
DAV: 19 -0.846865117649E+03 -0.60911E-03 -0.40369E-05 2661 0.219E-02 0.714E-03
DAV: 20 -0.846865236616E+03 -0.11897E-03 -0.33084E-05 2715 0.148E-02 0.651E-03
DAV: 21 -0.846865278832E+03 -0.42216E-04 -0.34110E-06 2004 0.464E-03 0.579E-03
DAV: 22 -0.846865300421E+03 -0.21588E-04 -0.20684E-06 1986 0.329E-03 0.274E-03
DAV: 23 -0.846865310259E+03 -0.98383E-05 -0.16411E-06 1986 0.309E-03
1 F= -.84686531E+03 E0= -.84686918E+03 d E =0.115959E-01