iterations/neb0_image08_iter27_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 0.423507260371E+04 0.42351E+04 -0.23860E+05 2892 0.117E+03
DAV: 2 -0.427958632497E+03 -0.46630E+04 -0.45639E+04 3357 0.329E+02
DAV: 3 -0.942713216406E+03 -0.51475E+03 -0.51252E+03 3120 0.118E+02
DAV: 4 -0.955006622836E+03 -0.12293E+02 -0.12248E+02 3192 0.196E+01
DAV: 5 -0.955406509180E+03 -0.39989E+00 -0.39938E+00 3201 0.319E+00 0.812E+01
DAV: 6 -0.847359397750E+03 0.10805E+03 -0.47078E+02 3057 0.347E+01 0.376E+01
DAV: 7 -0.846884162124E+03 0.47524E+00 -0.14906E+01 3534 0.621E+00 0.147E+01
DAV: 8 -0.846512069624E+03 0.37209E+00 -0.10089E+00 3147 0.246E+00 0.595E+00
DAV: 9 -0.846459803001E+03 0.52267E-01 -0.61840E-01 3291 0.215E+00 0.131E+00
DAV: 10 -0.846424797651E+03 0.35005E-01 -0.11013E-01 3300 0.833E-01 0.152E+00
DAV: 11 -0.846402216311E+03 0.22581E-01 -0.21847E-02 3138 0.359E-01 0.135E+00
DAV: 12 -0.846409443999E+03 -0.72277E-02 -0.80162E-02 4623 0.964E-01 0.116E+00
DAV: 13 -0.846399764906E+03 0.96791E-02 -0.46684E-02 3237 0.521E-01 0.126E+00
DAV: 14 -0.846382190546E+03 0.17574E-01 -0.31857E-02 3624 0.502E-01 0.118E+00
DAV: 15 -0.846403525418E+03 -0.21335E-01 -0.23695E-01 3876 0.723E-01 0.202E+00
DAV: 16 -0.846377062240E+03 0.26463E-01 -0.16313E-02 3003 0.343E-01 0.158E+00
DAV: 17 -0.846363254354E+03 0.13808E-01 -0.13831E-02 4056 0.315E-01 0.869E-01
DAV: 18 -0.846364158088E+03 -0.90373E-03 -0.10919E-02 3471 0.320E-01 0.430E-01
DAV: 19 -0.846365887348E+03 -0.17293E-02 -0.27221E-02 3192 0.339E-01 0.416E-01
DAV: 20 -0.846366806115E+03 -0.91877E-03 -0.50771E-03 2967 0.157E-01 0.425E-01
DAV: 21 -0.846367157188E+03 -0.35107E-03 -0.80769E-03 3822 0.169E-01 0.200E-01
DAV: 22 -0.846371014811E+03 -0.38576E-02 -0.32196E-03 3237 0.186E-01 0.144E-01
DAV: 23 -0.846373534061E+03 -0.25192E-02 -0.20683E-03 3093 0.862E-02 0.267E-01
DAV: 24 -0.846374814829E+03 -0.12808E-02 -0.98191E-04 3471 0.844E-02 0.990E-02
DAV: 25 -0.846375983400E+03 -0.11686E-02 -0.96383E-04 3102 0.588E-02 0.717E-02
DAV: 26 -0.846376616811E+03 -0.63341E-03 -0.38673E-04 3390 0.460E-02 0.460E-02
DAV: 27 -0.846377226729E+03 -0.60992E-03 -0.15559E-04 2886 0.275E-02 0.391E-02
DAV: 28 -0.846377609885E+03 -0.38316E-03 -0.56283E-05 2553 0.182E-02 0.260E-02
DAV: 29 -0.846377743048E+03 -0.13316E-03 -0.38876E-05 2094 0.159E-02 0.998E-03
DAV: 30 -0.846377853281E+03 -0.11023E-03 -0.17045E-05 2148 0.121E-02 0.107E-02
DAV: 31 -0.846377904147E+03 -0.50865E-04 -0.12088E-05 1977 0.696E-03 0.636E-03
DAV: 32 -0.846377918222E+03 -0.14075E-04 -0.24241E-06 1995 0.379E-03 0.505E-03
DAV: 33 -0.846377927997E+03 -0.97749E-05 -0.16930E-06 1968 0.344E-03
1 F= -.84637793E+03 E0= -.84642487E+03 d E =0.140829E+00