iterations/neb0_image08_iter20_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 0.423484770169E+04 0.42348E+04 -0.23861E+05 2892 0.117E+03
DAV: 2 -0.428181833093E+03 -0.46630E+04 -0.45644E+04 3366 0.329E+02
DAV: 3 -0.942712817619E+03 -0.51453E+03 -0.51232E+03 3120 0.118E+02
DAV: 4 -0.954975539345E+03 -0.12263E+02 -0.12217E+02 3192 0.195E+01
DAV: 5 -0.955373639624E+03 -0.39810E+00 -0.39757E+00 3192 0.319E+00 0.811E+01
DAV: 6 -0.847314644569E+03 0.10806E+03 -0.47124E+02 3066 0.347E+01 0.376E+01
DAV: 7 -0.846755845558E+03 0.55880E+00 -0.14787E+01 3534 0.644E+00 0.147E+01
DAV: 8 -0.846393345236E+03 0.36250E+00 -0.11315E+00 3165 0.263E+00 0.588E+00
DAV: 9 -0.846330199683E+03 0.63146E-01 -0.68997E-01 3372 0.253E+00 0.155E+00
DAV: 10 -0.846330663370E+03 -0.46369E-03 -0.33517E-01 3399 0.126E+00 0.107E+00
DAV: 11 -0.846289932976E+03 0.40730E-01 -0.54463E-02 3291 0.604E-01 0.999E-01
DAV: 12 -0.846291005607E+03 -0.10726E-02 -0.11630E-01 3813 0.617E-01 0.112E+00
DAV: 13 -0.846275547290E+03 0.15458E-01 -0.40986E-02 3300 0.418E-01 0.735E-01
DAV: 14 -0.846273174326E+03 0.23730E-02 -0.21330E-02 3786 0.418E-01 0.608E-01
DAV: 15 -0.846267475376E+03 0.56990E-02 -0.35462E-02 3363 0.443E-01 0.698E-01
DAV: 16 -0.846265144159E+03 0.23312E-02 -0.20549E-02 3291 0.354E-01 0.451E-01
DAV: 17 -0.846263962110E+03 0.11820E-02 -0.57337E-03 3039 0.186E-01 0.279E-01
DAV: 18 -0.846264997821E+03 -0.10357E-02 -0.27149E-03 3093 0.113E-01 0.355E-01
DAV: 19 -0.846266050131E+03 -0.10523E-02 -0.38854E-03 3084 0.144E-01 0.116E-01
DAV: 20 -0.846270074670E+03 -0.40245E-02 -0.40945E-03 3156 0.145E-01 0.236E-01
DAV: 21 -0.846270340288E+03 -0.26562E-03 -0.80385E-04 3111 0.675E-02 0.127E-01
DAV: 22 -0.846272208913E+03 -0.18686E-02 -0.30178E-04 3066 0.369E-02 0.969E-02
DAV: 23 -0.846274376039E+03 -0.21671E-02 -0.12031E-03 3498 0.582E-02 0.120E-01
DAV: 24 -0.846275255659E+03 -0.87962E-03 -0.21695E-04 3093 0.344E-02 0.951E-02
DAV: 25 -0.846275650513E+03 -0.39485E-03 -0.14587E-04 2895 0.257E-02 0.298E-02
DAV: 26 -0.846275920278E+03 -0.26976E-03 -0.45853E-05 2976 0.155E-02 0.105E-02
DAV: 27 -0.846276100602E+03 -0.18032E-03 -0.16810E-05 2004 0.114E-02 0.160E-02
DAV: 28 -0.846276195053E+03 -0.94450E-04 -0.90197E-06 1977 0.830E-03 0.130E-02
DAV: 29 -0.846276232123E+03 -0.37070E-04 -0.73688E-06 1995 0.672E-03 0.337E-03
DAV: 30 -0.846276244827E+03 -0.12704E-04 -0.45711E-06 1995 0.487E-03 0.651E-03
DAV: 31 -0.846276252997E+03 -0.81694E-05 -0.14382E-06 1968 0.285E-03
1 F= -.84627625E+03 E0= -.84632441E+03 d E =0.144465E+00