iterations/neb0_image06_iter73_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 0.423947366027E+04 0.42395E+04 -0.23863E+05 2892 0.117E+03
DAV: 2 -0.428494386832E+03 -0.46680E+04 -0.45710E+04 3375 0.329E+02
DAV: 3 -0.942459228791E+03 -0.51396E+03 -0.51173E+03 3120 0.117E+02
DAV: 4 -0.954706884327E+03 -0.12248E+02 -0.12202E+02 3192 0.196E+01
DAV: 5 -0.955107855214E+03 -0.40097E+00 -0.40044E+00 3174 0.320E+00 0.811E+01
DAV: 6 -0.847144207676E+03 0.10796E+03 -0.46993E+02 3057 0.347E+01 0.375E+01
DAV: 7 -0.846660689073E+03 0.48352E+00 -0.15220E+01 3534 0.639E+00 0.147E+01
DAV: 8 -0.846319712500E+03 0.34098E+00 -0.11611E+00 3165 0.258E+00 0.588E+00
DAV: 9 -0.846257733119E+03 0.61979E-01 -0.52698E-01 3174 0.174E+00 0.999E-01
DAV: 10 -0.846253676640E+03 0.40565E-02 -0.69198E-02 3147 0.607E-01 0.687E-01
DAV: 11 -0.846248115904E+03 0.55607E-02 -0.16505E-02 3129 0.298E-01 0.356E-01
DAV: 12 -0.846244615788E+03 0.35001E-02 -0.37333E-03 3174 0.210E-01 0.140E-01
DAV: 13 -0.846244192067E+03 0.42372E-03 -0.48687E-03 3039 0.242E-01 0.123E-01
DAV: 14 -0.846248535482E+03 -0.43434E-02 -0.36305E-03 3075 0.161E-01 0.703E-02
DAV: 15 -0.846252137542E+03 -0.36021E-02 -0.80509E-04 3084 0.676E-02 0.449E-02
DAV: 16 -0.846254401508E+03 -0.22640E-02 -0.27227E-04 3102 0.364E-02 0.295E-02
DAV: 17 -0.846256287118E+03 -0.18856E-02 -0.11404E-04 3003 0.313E-02 0.167E-02
DAV: 18 -0.846257159427E+03 -0.87231E-03 -0.58786E-05 2895 0.235E-02 0.886E-03
DAV: 19 -0.846257568408E+03 -0.40898E-03 -0.26543E-05 2427 0.157E-02 0.538E-03
DAV: 20 -0.846257665706E+03 -0.97298E-04 -0.11510E-05 1986 0.937E-03 0.660E-03
DAV: 21 -0.846257703056E+03 -0.37350E-04 -0.35203E-06 1995 0.427E-03 0.425E-03
DAV: 22 -0.846257726126E+03 -0.23070E-04 -0.39989E-06 1968 0.420E-03 0.177E-03
DAV: 23 -0.846257729036E+03 -0.29098E-05 -0.11361E-06 2040 0.225E-03
1 F= -.84625773E+03 E0= -.84626170E+03 d E =0.119112E-01