iterations/neb0_image07_iter80_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 0.423792357897E+04 0.42379E+04 -0.23864E+05 2892 0.117E+03
DAV: 2 -0.429020960044E+03 -0.46669E+04 -0.45691E+04 3375 0.329E+02
DAV: 3 -0.942811659982E+03 -0.51379E+03 -0.51159E+03 3120 0.117E+02
DAV: 4 -0.955040769864E+03 -0.12229E+02 -0.12184E+02 3183 0.195E+01
DAV: 5 -0.955441495034E+03 -0.40073E+00 -0.40018E+00 3183 0.320E+00 0.812E+01
DAV: 6 -0.847457032579E+03 0.10798E+03 -0.47081E+02 3102 0.347E+01 0.376E+01
DAV: 7 -0.846871308738E+03 0.58572E+00 -0.14846E+01 3525 0.647E+00 0.148E+01
DAV: 8 -0.846528724527E+03 0.34258E+00 -0.91847E-01 3192 0.293E+00 0.599E+00
DAV: 9 -0.846463339370E+03 0.65385E-01 -0.71871E-01 3381 0.231E+00 0.137E+00
DAV: 10 -0.846443407524E+03 0.19932E-01 -0.18793E-01 3183 0.904E-01 0.152E+00
DAV: 11 -0.846427541673E+03 0.15866E-01 -0.25820E-02 3282 0.353E-01 0.109E+00
DAV: 12 -0.846430404924E+03 -0.28633E-02 -0.16004E-01 4308 0.827E-01 0.129E+00
DAV: 13 -0.846409489016E+03 0.20916E-01 -0.46072E-02 3345 0.457E-01 0.698E-01
DAV: 14 -0.846407291409E+03 0.21976E-02 -0.54789E-02 3678 0.349E-01 0.737E-01
DAV: 15 -0.846405260318E+03 0.20311E-02 -0.20997E-02 3651 0.286E-01 0.482E-01
DAV: 16 -0.846402538225E+03 0.27221E-02 -0.76726E-03 3336 0.222E-01 0.193E-01
DAV: 17 -0.846404111799E+03 -0.15736E-02 -0.88160E-03 3120 0.231E-01 0.474E-01
DAV: 18 -0.846404047579E+03 0.64221E-04 -0.96873E-03 3363 0.210E-01 0.167E-01
DAV: 19 -0.846407084200E+03 -0.30366E-02 -0.22311E-03 3057 0.118E-01 0.165E-01
DAV: 20 -0.846409413126E+03 -0.23289E-02 -0.85681E-04 3138 0.769E-02 0.995E-02
DAV: 21 -0.846411706345E+03 -0.22932E-02 -0.72476E-04 3102 0.552E-02 0.472E-02
DAV: 22 -0.846413291590E+03 -0.15852E-02 -0.18720E-04 3120 0.350E-02 0.340E-02
DAV: 23 -0.846414216836E+03 -0.92525E-03 -0.10540E-04 3066 0.222E-02 0.229E-02
DAV: 24 -0.846414779299E+03 -0.56246E-03 -0.41048E-05 2373 0.173E-02 0.238E-02
DAV: 25 -0.846415114873E+03 -0.33557E-03 -0.50182E-05 2337 0.213E-02 0.106E-02
DAV: 26 -0.846415264229E+03 -0.14936E-03 -0.17758E-05 2031 0.947E-03 0.102E-02
DAV: 27 -0.846415332764E+03 -0.68534E-04 -0.56586E-06 1986 0.571E-03 0.762E-03
DAV: 28 -0.846415367698E+03 -0.34935E-04 -0.71669E-06 1986 0.582E-03 0.447E-03
DAV: 29 -0.846415381572E+03 -0.13874E-04 -0.19765E-06 1977 0.382E-03 0.334E-03
DAV: 30 -0.846415383435E+03 -0.18629E-05 -0.10760E-06 2022 0.214E-03
1 F= -.84641538E+03 E0= -.84646345E+03 d E =0.144203E+00