iterations/neb0_image08_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 0.423698267630E+04 0.42370E+04 -0.23863E+05 2892 0.117E+03
DAV: 2 -0.428194683916E+03 -0.46652E+04 -0.45659E+04 3369 0.329E+02
DAV: 3 -0.942881664866E+03 -0.51469E+03 -0.51251E+03 3120 0.118E+02
DAV: 4 -0.955139964993E+03 -0.12258E+02 -0.12213E+02 3183 0.196E+01
DAV: 5 -0.955543013478E+03 -0.40305E+00 -0.40251E+00 3192 0.321E+00 0.813E+01
DAV: 6 -0.847572906433E+03 0.10797E+03 -0.47122E+02 3075 0.348E+01 0.376E+01
DAV: 7 -0.846957670164E+03 0.61524E+00 -0.14782E+01 3516 0.640E+00 0.148E+01
DAV: 8 -0.846648627094E+03 0.30904E+00 -0.19231E+00 3183 0.358E+00 0.607E+00
DAV: 9 -0.846576017032E+03 0.72610E-01 -0.83301E-01 3552 0.234E+00 0.154E+00
DAV: 10 -0.846537122168E+03 0.38895E-01 -0.16600E-01 3300 0.100E+00 0.132E+00
DAV: 11 -0.846507079197E+03 0.30043E-01 -0.74487E-02 3498 0.922E-01 0.121E+00
DAV: 12 -0.846487253934E+03 0.19825E-01 -0.92680E-02 3777 0.811E-01 0.828E-01
DAV: 13 -0.846484655031E+03 0.25989E-02 -0.53563E-02 3498 0.475E-01 0.563E-01
DAV: 14 -0.846484625796E+03 0.29235E-04 -0.68980E-02 3372 0.683E-01 0.934E-01
DAV: 15 -0.846473626434E+03 0.10999E-01 -0.36890E-02 3507 0.369E-01 0.264E-01
DAV: 16 -0.846473294955E+03 0.33148E-03 -0.10224E-02 3021 0.302E-01 0.239E-01
DAV: 17 -0.846473803386E+03 -0.50843E-03 -0.80578E-03 3480 0.188E-01 0.287E-01
DAV: 18 -0.846474234638E+03 -0.43125E-03 -0.53883E-03 3624 0.143E-01 0.225E-01
DAV: 19 -0.846476428076E+03 -0.21934E-02 -0.22740E-03 3039 0.119E-01 0.149E-01
DAV: 20 -0.846480178331E+03 -0.37503E-02 -0.34712E-03 3291 0.147E-01 0.207E-01
DAV: 21 -0.846480954809E+03 -0.77648E-03 -0.20958E-03 3111 0.121E-01 0.967E-02
DAV: 22 -0.846483231164E+03 -0.22764E-02 -0.13187E-03 3264 0.889E-02 0.105E-01
DAV: 23 -0.846484081016E+03 -0.84985E-03 -0.52773E-04 3201 0.588E-02 0.541E-02
DAV: 24 -0.846485129775E+03 -0.10488E-02 -0.20813E-04 3075 0.345E-02 0.322E-02
DAV: 25 -0.846485732796E+03 -0.60302E-03 -0.46686E-05 2751 0.183E-02 0.279E-02
DAV: 26 -0.846486035498E+03 -0.30270E-03 -0.32406E-05 2067 0.147E-02 0.135E-02
DAV: 27 -0.846486332584E+03 -0.29709E-03 -0.25459E-05 2229 0.141E-02 0.102E-02
DAV: 28 -0.846486378500E+03 -0.45916E-04 -0.99634E-06 2013 0.736E-03 0.718E-03
DAV: 29 -0.846486403442E+03 -0.24942E-04 -0.42862E-06 1959 0.575E-03 0.680E-03
DAV: 30 -0.846486438131E+03 -0.34689E-04 -0.35924E-06 1959 0.526E-03 0.230E-03
DAV: 31 -0.846486447367E+03 -0.92358E-05 -0.17382E-06 1995 0.280E-03
1 F= -.84648645E+03 E0= -.84653592E+03 d E =0.148406E+00