iterations/neb0_image02_iter75_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 0.423477664527E+04 0.42348E+04 -0.23866E+05 2892 0.117E+03
DAV: 2 -0.430314981076E+03 -0.46651E+04 -0.45634E+04 3357 0.329E+02
DAV: 3 -0.943383979926E+03 -0.51307E+03 -0.51086E+03 3120 0.117E+02
DAV: 4 -0.955597200197E+03 -0.12213E+02 -0.12168E+02 3183 0.195E+01
DAV: 5 -0.955998407319E+03 -0.40121E+00 -0.40066E+00 3192 0.320E+00 0.813E+01
DAV: 6 -0.847975668225E+03 0.10802E+03 -0.47048E+02 3057 0.347E+01 0.376E+01
DAV: 7 -0.847505802852E+03 0.46987E+00 -0.14406E+01 3534 0.608E+00 0.146E+01
DAV: 8 -0.847168483067E+03 0.33732E+00 -0.95786E-01 3165 0.236E+00 0.593E+00
DAV: 9 -0.847121409821E+03 0.47073E-01 -0.40810E-01 3192 0.151E+00 0.855E-01
DAV: 10 -0.847127941206E+03 -0.65314E-02 -0.71973E-02 3102 0.602E-01 0.593E-01
DAV: 11 -0.847127875461E+03 0.65745E-04 -0.66693E-03 3120 0.209E-01 0.336E-01
DAV: 12 -0.847129368975E+03 -0.14935E-02 -0.70080E-03 3030 0.240E-01 0.118E-01
DAV: 13 -0.847133012889E+03 -0.36439E-02 -0.44218E-03 3210 0.209E-01 0.135E-01
DAV: 14 -0.847137308864E+03 -0.42960E-02 -0.29160E-03 3111 0.141E-01 0.937E-02
DAV: 15 -0.847142168377E+03 -0.48595E-02 -0.11773E-03 3102 0.847E-02 0.345E-02
DAV: 16 -0.847144510237E+03 -0.23419E-02 -0.41509E-04 3120 0.479E-02 0.364E-02
DAV: 17 -0.847145595630E+03 -0.10854E-02 -0.19725E-04 3084 0.344E-02 0.249E-02
DAV: 18 -0.847146323034E+03 -0.72740E-03 -0.29718E-05 2454 0.191E-02 0.132E-02
DAV: 19 -0.847146865950E+03 -0.54292E-03 -0.38031E-05 2670 0.208E-02 0.688E-03
DAV: 20 -0.847146972722E+03 -0.10677E-03 -0.30308E-05 2625 0.143E-02 0.652E-03
DAV: 21 -0.847147007968E+03 -0.35246E-04 -0.35032E-06 2004 0.438E-03 0.577E-03
DAV: 22 -0.847147027473E+03 -0.19505E-04 -0.20110E-06 1986 0.330E-03 0.266E-03
DAV: 23 -0.847147035714E+03 -0.82409E-05 -0.16048E-06 1986 0.308E-03
1 F= -.84714704E+03 E0= -.84715090E+03 d E =0.115958E-01