./iterations/neb0_image03_iter22_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 0.423033126759E+04 0.42303E+04 -0.23861E+05 2892 0.117E+03
DAV: 2 -0.427879068225E+03 -0.46582E+04 -0.45604E+04 3348 0.329E+02
DAV: 3 -0.942491615444E+03 -0.51461E+03 -0.51236E+03 3120 0.118E+02
DAV: 4 -0.954858396262E+03 -0.12367E+02 -0.12320E+02 3192 0.196E+01
DAV: 5 -0.955266577285E+03 -0.40818E+00 -0.40763E+00 3192 0.322E+00 0.811E+01
DAV: 6 -0.847220074459E+03 0.10805E+03 -0.47099E+02 3057 0.347E+01 0.376E+01
DAV: 7 -0.846756681579E+03 0.46339E+00 -0.14327E+01 3552 0.609E+00 0.146E+01
DAV: 8 -0.846425176896E+03 0.33150E+00 -0.96530E-01 3165 0.240E+00 0.594E+00
DAV: 9 -0.846382771788E+03 0.42405E-01 -0.41372E-01 3192 0.154E+00 0.856E-01
DAV: 10 -0.846389284894E+03 -0.65131E-02 -0.73367E-02 3111 0.611E-01 0.602E-01
DAV: 11 -0.846388909255E+03 0.37564E-03 -0.67290E-03 3102 0.211E-01 0.343E-01
DAV: 12 -0.846389606617E+03 -0.69736E-03 -0.66256E-03 3048 0.244E-01 0.117E-01
DAV: 13 -0.846392569648E+03 -0.29630E-02 -0.43969E-03 3192 0.217E-01 0.133E-01
DAV: 14 -0.846396497140E+03 -0.39275E-02 -0.30900E-03 3066 0.148E-01 0.929E-02
DAV: 15 -0.846400890175E+03 -0.43930E-02 -0.11717E-03 3093 0.884E-02 0.372E-02
DAV: 16 -0.846403163028E+03 -0.22729E-02 -0.39656E-04 3093 0.495E-02 0.380E-02
DAV: 17 -0.846404244754E+03 -0.10817E-02 -0.26072E-04 3111 0.389E-02 0.265E-02
DAV: 18 -0.846404924817E+03 -0.68006E-03 -0.33209E-05 2508 0.203E-02 0.141E-02
DAV: 19 -0.846405512524E+03 -0.58771E-03 -0.42652E-05 2733 0.217E-02 0.704E-03
DAV: 20 -0.846405611393E+03 -0.98869E-04 -0.28684E-05 2580 0.134E-02 0.624E-03
DAV: 21 -0.846405654974E+03 -0.43581E-04 -0.33634E-06 1986 0.446E-03 0.544E-03
DAV: 22 -0.846405679087E+03 -0.24112E-04 -0.21523E-06 1986 0.347E-03 0.259E-03
DAV: 23 -0.846405688935E+03 -0.98481E-05 -0.16968E-06 1986 0.323E-03
1 F= -.84640569E+03 E0= -.84640955E+03 d E =0.115959E-01