iterations/neb0_image02_iter31_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 0.423253997596E+04 0.42325E+04 -0.23865E+05 2892 0.117E+03
DAV: 2 -0.432286314675E+03 -0.46648E+04 -0.45643E+04 3375 0.329E+02
DAV: 3 -0.943383971461E+03 -0.51110E+03 -0.50892E+03 3120 0.117E+02
DAV: 4 -0.955508767989E+03 -0.12125E+02 -0.12080E+02 3183 0.195E+01
DAV: 5 -0.955906623124E+03 -0.39786E+00 -0.39732E+00 3201 0.319E+00 0.813E+01
DAV: 6 -0.847799570795E+03 0.10811E+03 -0.47101E+02 3066 0.347E+01 0.376E+01
DAV: 7 -0.847334028929E+03 0.46554E+00 -0.14393E+01 3534 0.608E+00 0.146E+01
DAV: 8 -0.847002641477E+03 0.33139E+00 -0.95964E-01 3165 0.237E+00 0.593E+00
DAV: 9 -0.846959693580E+03 0.42948E-01 -0.40906E-01 3183 0.151E+00 0.857E-01
DAV: 10 -0.846967018478E+03 -0.73249E-02 -0.72016E-02 3102 0.603E-01 0.593E-01
DAV: 11 -0.846967300170E+03 -0.28169E-03 -0.66132E-03 3120 0.209E-01 0.337E-01
DAV: 12 -0.846969061817E+03 -0.17616E-02 -0.68970E-03 3048 0.242E-01 0.117E-01
DAV: 13 -0.846972558537E+03 -0.34967E-02 -0.42688E-03 3246 0.208E-01 0.133E-01
DAV: 14 -0.846976542301E+03 -0.39838E-02 -0.28064E-03 3102 0.139E-01 0.935E-02
DAV: 15 -0.846981164020E+03 -0.46217E-02 -0.11133E-03 3093 0.836E-02 0.340E-02
DAV: 16 -0.846983528291E+03 -0.23643E-02 -0.42994E-04 3102 0.486E-02 0.365E-02
DAV: 17 -0.846984609218E+03 -0.10809E-02 -0.20550E-04 3093 0.353E-02 0.247E-02
DAV: 18 -0.846985279378E+03 -0.67016E-03 -0.28236E-05 2346 0.189E-02 0.134E-02
DAV: 19 -0.846985827451E+03 -0.54807E-03 -0.40921E-05 2679 0.213E-02 0.688E-03
DAV: 20 -0.846985925057E+03 -0.97607E-04 -0.28575E-05 2544 0.136E-02 0.631E-03
DAV: 21 -0.846985964355E+03 -0.39298E-04 -0.34990E-06 1986 0.465E-03 0.562E-03
DAV: 22 -0.846985984365E+03 -0.20010E-04 -0.20873E-06 1995 0.354E-03 0.270E-03
DAV: 23 -0.846985992167E+03 -0.78024E-05 -0.17575E-06 1986 0.319E-03
1 F= -.84698599E+03 E0= -.84698986E+03 d E =0.115958E-01