iterations/neb0_image09_iter55_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 0.423649332431E+04 0.42365E+04 -0.23863E+05 2892 0.117E+03
DAV: 2 -0.427746674164E+03 -0.46642E+04 -0.45642E+04 3366 0.329E+02
DAV: 3 -0.942921637679E+03 -0.51517E+03 -0.51300E+03 3120 0.118E+02
DAV: 4 -0.955220738553E+03 -0.12299E+02 -0.12254E+02 3183 0.196E+01
DAV: 5 -0.955624805502E+03 -0.40407E+00 -0.40352E+00 3183 0.322E+00 0.813E+01
DAV: 6 -0.847645350822E+03 0.10798E+03 -0.47127E+02 3066 0.348E+01 0.376E+01
DAV: 7 -0.847074066441E+03 0.57128E+00 -0.14701E+01 3516 0.628E+00 0.148E+01
DAV: 8 -0.846733670659E+03 0.34040E+00 -0.18136E+00 3246 0.361E+00 0.606E+00
DAV: 9 -0.846646548855E+03 0.87122E-01 -0.69271E-01 3237 0.203E+00 0.154E+00
DAV: 10 -0.846638521752E+03 0.80271E-02 -0.17266E-01 3570 0.127E+00 0.129E+00
DAV: 11 -0.846598941102E+03 0.39581E-01 -0.46684E-02 3498 0.793E-01 0.796E-01
DAV: 12 -0.846599761398E+03 -0.82030E-03 -0.15790E-01 3921 0.950E-01 0.120E+00
DAV: 13 -0.846589688861E+03 0.10073E-01 -0.15236E-01 3606 0.746E-01 0.709E-01
DAV: 14 -0.846578604282E+03 0.11085E-01 -0.46754E-02 3093 0.497E-01 0.347E-01
DAV: 15 -0.846577068478E+03 0.15358E-02 -0.16609E-02 3246 0.284E-01 0.272E-01
DAV: 16 -0.846577774061E+03 -0.70558E-03 -0.81508E-03 3354 0.281E-01 0.440E-01
DAV: 17 -0.846576063719E+03 0.17103E-02 -0.13060E-02 3192 0.244E-01 0.147E-01
DAV: 18 -0.846578040613E+03 -0.19769E-02 -0.32791E-03 3066 0.135E-01 0.103E-01
DAV: 19 -0.846580367507E+03 -0.23269E-02 -0.17957E-03 3246 0.145E-01 0.865E-02
DAV: 20 -0.846583716540E+03 -0.33490E-02 -0.12236E-03 3084 0.869E-02 0.966E-02
DAV: 21 -0.846585717840E+03 -0.20013E-02 -0.39629E-04 3120 0.584E-02 0.466E-02
DAV: 22 -0.846587429751E+03 -0.17119E-02 -0.36938E-04 3084 0.441E-02 0.317E-02
DAV: 23 -0.846588383268E+03 -0.95352E-03 -0.11884E-04 2985 0.250E-02 0.199E-02
DAV: 24 -0.846588769968E+03 -0.38670E-03 -0.74725E-05 2256 0.215E-02 0.171E-02
DAV: 25 -0.846589040140E+03 -0.27017E-03 -0.39538E-05 2121 0.138E-02 0.120E-02
DAV: 26 -0.846589191038E+03 -0.15090E-03 -0.16827E-05 1977 0.119E-02 0.740E-03
DAV: 27 -0.846589252590E+03 -0.61552E-04 -0.10028E-05 1977 0.725E-03 0.389E-03
DAV: 28 -0.846589273059E+03 -0.20469E-04 -0.32215E-06 2004 0.380E-03 0.395E-03
DAV: 29 -0.846589291943E+03 -0.18884E-04 -0.15544E-06 1950 0.266E-03 0.287E-03
DAV: 30 -0.846589298539E+03 -0.65955E-05 -0.90989E-07 2004 0.251E-03
1 F= -.84658930E+03 E0= -.84663910E+03 d E =0.149406E+00