iterations/neb0_image08_iter64_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 0.423691434743E+04 0.42369E+04 -0.23863E+05 2892 0.117E+03
DAV: 2 -0.428328767038E+03 -0.46652E+04 -0.45661E+04 3369 0.329E+02
DAV: 3 -0.942929201106E+03 -0.51460E+03 -0.51242E+03 3120 0.118E+02
DAV: 4 -0.955181298112E+03 -0.12252E+02 -0.12207E+02 3183 0.196E+01
DAV: 5 -0.955584067668E+03 -0.40277E+00 -0.40223E+00 3201 0.321E+00 0.813E+01
DAV: 6 -0.847612335269E+03 0.10797E+03 -0.47138E+02 3093 0.348E+01 0.376E+01
DAV: 7 -0.846976952867E+03 0.63538E+00 -0.14849E+01 3516 0.646E+00 0.148E+01
DAV: 8 -0.846677052598E+03 0.29990E+00 -0.20562E+00 3174 0.359E+00 0.606E+00
DAV: 9 -0.846585794789E+03 0.91258E-01 -0.80938E-01 3381 0.218E+00 0.151E+00
DAV: 10 -0.846531377409E+03 0.54417E-01 -0.15947E-01 3363 0.107E+00 0.120E+00
DAV: 11 -0.846517349287E+03 0.14028E-01 -0.12640E-01 3579 0.110E+00 0.121E+00
DAV: 12 -0.846505177893E+03 0.12171E-01 -0.16646E-01 3615 0.663E-01 0.733E-01
DAV: 13 -0.846497062141E+03 0.81158E-02 -0.34525E-02 3201 0.384E-01 0.411E-01
DAV: 14 -0.846498342188E+03 -0.12800E-02 -0.54967E-02 3606 0.580E-01 0.697E-01
DAV: 15 -0.846490823013E+03 0.75192E-02 -0.34930E-02 3552 0.322E-01 0.332E-01
DAV: 16 -0.846490881578E+03 -0.58565E-04 -0.58360E-03 3102 0.175E-01 0.151E-01
DAV: 17 -0.846492241174E+03 -0.13596E-02 -0.25020E-03 3138 0.154E-01 0.199E-01
DAV: 18 -0.846493926513E+03 -0.16853E-02 -0.25653E-03 3102 0.130E-01 0.999E-02
DAV: 19 -0.846497502408E+03 -0.35759E-02 -0.18458E-03 3084 0.118E-01 0.113E-01
DAV: 20 -0.846499772182E+03 -0.22698E-02 -0.12533E-03 3120 0.939E-02 0.642E-02
DAV: 21 -0.846502018641E+03 -0.22465E-02 -0.63155E-04 3102 0.555E-02 0.673E-02
DAV: 22 -0.846502606394E+03 -0.58775E-03 -0.16527E-04 3165 0.404E-02 0.325E-02
DAV: 23 -0.846503470093E+03 -0.86370E-03 -0.12731E-04 2940 0.255E-02 0.167E-02
DAV: 24 -0.846503953384E+03 -0.48329E-03 -0.25426E-05 2103 0.154E-02 0.122E-02
DAV: 25 -0.846504238345E+03 -0.28496E-03 -0.17222E-05 2067 0.144E-02 0.807E-03
DAV: 26 -0.846504416439E+03 -0.17809E-03 -0.11326E-05 1986 0.872E-03 0.539E-03
DAV: 27 -0.846504493727E+03 -0.77288E-04 -0.52595E-06 1968 0.604E-03 0.500E-03
DAV: 28 -0.846504535721E+03 -0.41994E-04 -0.39733E-06 1968 0.613E-03 0.648E-03
DAV: 29 -0.846504554774E+03 -0.19053E-04 -0.35866E-06 1977 0.411E-03 0.281E-03
DAV: 30 -0.846504560469E+03 -0.56951E-05 -0.12856E-06 1968 0.282E-03
1 F= -.84650456E+03 E0= -.84655446E+03 d E =0.149691E+00