iterations/neb0_image04_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 0.423679150441E+04 0.42368E+04 -0.23866E+05 2892 0.117E+03
DAV: 2 -0.428720627926E+03 -0.46655E+04 -0.45684E+04 3351 0.329E+02
DAV: 3 -0.942905024525E+03 -0.51418E+03 -0.51195E+03 3120 0.117E+02
DAV: 4 -0.955234722221E+03 -0.12330E+02 -0.12283E+02 3183 0.196E+01
DAV: 5 -0.955640233177E+03 -0.40551E+00 -0.40497E+00 3210 0.321E+00 0.812E+01
DAV: 6 -0.847645769152E+03 0.10799E+03 -0.47042E+02 3066 0.347E+01 0.376E+01
DAV: 7 -0.847188508676E+03 0.45726E+00 -0.14432E+01 3543 0.609E+00 0.146E+01
DAV: 8 -0.846853774671E+03 0.33473E+00 -0.96609E-01 3165 0.236E+00 0.593E+00
DAV: 9 -0.846803524154E+03 0.50251E-01 -0.40834E-01 3192 0.150E+00 0.853E-01
DAV: 10 -0.846808409692E+03 -0.48855E-02 -0.72986E-02 3111 0.605E-01 0.594E-01
DAV: 11 -0.846807426301E+03 0.98339E-03 -0.65525E-03 3120 0.209E-01 0.340E-01
DAV: 12 -0.846807539686E+03 -0.11339E-03 -0.72907E-03 3075 0.248E-01 0.119E-01
DAV: 13 -0.846810240678E+03 -0.27010E-02 -0.44415E-03 3165 0.214E-01 0.138E-01
DAV: 14 -0.846814029574E+03 -0.37889E-02 -0.30252E-03 3111 0.145E-01 0.970E-02
DAV: 15 -0.846818691223E+03 -0.46616E-02 -0.11739E-03 3057 0.900E-02 0.359E-02
DAV: 16 -0.846820936369E+03 -0.22451E-02 -0.45059E-04 3102 0.504E-02 0.372E-02
DAV: 17 -0.846822112121E+03 -0.11758E-02 -0.20887E-04 3102 0.351E-02 0.249E-02
DAV: 18 -0.846822870585E+03 -0.75846E-03 -0.29277E-05 2418 0.186E-02 0.134E-02
DAV: 19 -0.846823457362E+03 -0.58678E-03 -0.40559E-05 2679 0.206E-02 0.729E-03
DAV: 20 -0.846823566427E+03 -0.10906E-03 -0.31436E-05 2679 0.141E-02 0.668E-03
DAV: 21 -0.846823606043E+03 -0.39616E-04 -0.34609E-06 1995 0.430E-03 0.603E-03
DAV: 22 -0.846823626807E+03 -0.20763E-04 -0.21436E-06 2004 0.325E-03 0.284E-03
DAV: 23 -0.846823634294E+03 -0.74877E-05 -0.16545E-06 1977 0.286E-03
1 F= -.84682363E+03 E0= -.84682750E+03 d E =0.115958E-01