./iterations/neb0_image09_iter45_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 0.423678836137E+04 0.42368E+04 -0.23863E+05 2892 0.117E+03
DAV: 2 -0.427765747499E+03 -0.46646E+04 -0.45646E+04 3366 0.329E+02
DAV: 3 -0.942931595993E+03 -0.51517E+03 -0.51300E+03 3120 0.118E+02
DAV: 4 -0.955229879112E+03 -0.12298E+02 -0.12253E+02 3183 0.196E+01
DAV: 5 -0.955634166328E+03 -0.40429E+00 -0.40375E+00 3192 0.321E+00 0.813E+01
DAV: 6 -0.847624835596E+03 0.10801E+03 -0.47141E+02 3048 0.348E+01 0.376E+01
DAV: 7 -0.847069575013E+03 0.55526E+00 -0.14657E+01 3525 0.623E+00 0.148E+01
DAV: 8 -0.846728551517E+03 0.34102E+00 -0.17964E+00 3264 0.359E+00 0.609E+00
DAV: 9 -0.846652891447E+03 0.75660E-01 -0.71923E-01 3246 0.211E+00 0.157E+00
DAV: 10 -0.846627553552E+03 0.25338E-01 -0.15296E-01 3561 0.120E+00 0.115E+00
DAV: 11 -0.846601862203E+03 0.25691E-01 -0.74417E-02 3471 0.769E-01 0.877E-01
DAV: 12 -0.846589830229E+03 0.12032E-01 -0.13734E-01 4101 0.960E-01 0.113E+00
DAV: 13 -0.846578521128E+03 0.11309E-01 -0.55627E-02 3561 0.529E-01 0.467E-01
DAV: 14 -0.846574172334E+03 0.43488E-02 -0.21030E-02 3102 0.406E-01 0.430E-01
DAV: 15 -0.846572316963E+03 0.18554E-02 -0.24230E-02 3579 0.281E-01 0.324E-01
DAV: 16 -0.846572431425E+03 -0.11446E-03 -0.15151E-02 3048 0.401E-01 0.417E-01
DAV: 17 -0.846571197093E+03 0.12343E-02 -0.10364E-02 3084 0.203E-01 0.195E-01
DAV: 18 -0.846573895524E+03 -0.26984E-02 -0.36749E-03 3030 0.166E-01 0.183E-01
DAV: 19 -0.846575363829E+03 -0.14683E-02 -0.35100E-03 3174 0.168E-01 0.831E-02
DAV: 20 -0.846579230142E+03 -0.38663E-02 -0.19336E-03 3075 0.109E-01 0.151E-01
DAV: 21 -0.846580722198E+03 -0.14921E-02 -0.66380E-04 3237 0.654E-02 0.713E-02
DAV: 22 -0.846581697362E+03 -0.97516E-03 -0.30674E-04 3093 0.358E-02 0.495E-02
DAV: 23 -0.846582687075E+03 -0.98971E-03 -0.14960E-04 2985 0.366E-02 0.212E-02
DAV: 24 -0.846583336222E+03 -0.64915E-03 -0.87318E-05 2976 0.243E-02 0.185E-02
DAV: 25 -0.846583568581E+03 -0.23236E-03 -0.22976E-05 2130 0.123E-02 0.113E-02
DAV: 26 -0.846583809407E+03 -0.24083E-03 -0.23867E-05 1968 0.145E-02 0.175E-02
DAV: 27 -0.846583907515E+03 -0.98108E-04 -0.12853E-05 1986 0.843E-03 0.714E-03
DAV: 28 -0.846583930491E+03 -0.22975E-04 -0.64076E-06 1995 0.547E-03 0.378E-03
DAV: 29 -0.846583946655E+03 -0.16164E-04 -0.14706E-06 1977 0.263E-03 0.247E-03
DAV: 30 -0.846583968561E+03 -0.21907E-04 -0.11257E-06 1950 0.299E-03 0.283E-03
DAV: 31 -0.846583976323E+03 -0.77613E-05 -0.10269E-06 1986 0.276E-03
1 F= -.84658398E+03 E0= -.84663338E+03 d E =0.148200E+00