iterations/neb0_image08_iter60_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 0.423683252290E+04 0.42368E+04 -0.23863E+05 2892 0.117E+03
DAV: 2 -0.428314659330E+03 -0.46651E+04 -0.45660E+04 3369 0.329E+02
DAV: 3 -0.942922640419E+03 -0.51461E+03 -0.51242E+03 3120 0.118E+02
DAV: 4 -0.955175414861E+03 -0.12253E+02 -0.12207E+02 3183 0.196E+01
DAV: 5 -0.955577784111E+03 -0.40237E+00 -0.40182E+00 3183 0.321E+00 0.813E+01
DAV: 6 -0.847617527636E+03 0.10796E+03 -0.47129E+02 3084 0.348E+01 0.376E+01
DAV: 7 -0.846956304552E+03 0.66122E+00 -0.14803E+01 3516 0.649E+00 0.148E+01
DAV: 8 -0.846678411420E+03 0.27789E+00 -0.22988E+00 3174 0.362E+00 0.604E+00
DAV: 9 -0.846549395509E+03 0.12902E+00 -0.73187E-01 3264 0.204E+00 0.157E+00
DAV: 10 -0.846543565081E+03 0.58304E-02 -0.17726E-01 3615 0.142E+00 0.185E+00
DAV: 11 -0.846517058675E+03 0.26506E-01 -0.69024E-02 3696 0.970E-01 0.147E+00
DAV: 12 -0.846506973789E+03 0.10085E-01 -0.11144E-01 3678 0.778E-01 0.860E-01
DAV: 13 -0.846494594331E+03 0.12379E-01 -0.84479E-02 3183 0.607E-01 0.600E-01
DAV: 14 -0.846488911998E+03 0.56823E-02 -0.28276E-02 3228 0.370E-01 0.429E-01
DAV: 15 -0.846488602491E+03 0.30951E-03 -0.50246E-02 3624 0.548E-01 0.625E-01
DAV: 16 -0.846483549795E+03 0.50527E-02 -0.12037E-02 3039 0.236E-01 0.331E-01
DAV: 17 -0.846483901916E+03 -0.35212E-03 -0.59921E-03 3048 0.155E-01 0.212E-01
DAV: 18 -0.846485155398E+03 -0.12535E-02 -0.33825E-03 3165 0.137E-01 0.145E-01
DAV: 19 -0.846487420811E+03 -0.22654E-02 -0.22932E-03 3165 0.127E-01 0.882E-02
DAV: 20 -0.846490624037E+03 -0.32032E-02 -0.12943E-03 3075 0.865E-02 0.714E-02
DAV: 21 -0.846493165652E+03 -0.25416E-02 -0.46093E-04 3093 0.543E-02 0.496E-02
DAV: 22 -0.846494561991E+03 -0.13963E-02 -0.22961E-04 3138 0.357E-02 0.449E-02
DAV: 23 -0.846495783449E+03 -0.12215E-02 -0.12341E-04 3039 0.260E-02 0.210E-02
DAV: 24 -0.846496310820E+03 -0.52737E-03 -0.52660E-05 2463 0.197E-02 0.159E-02
DAV: 25 -0.846496603879E+03 -0.29306E-03 -0.26432E-05 2148 0.148E-02 0.134E-02
DAV: 26 -0.846496784726E+03 -0.18085E-03 -0.15492E-05 1986 0.103E-02 0.699E-03
DAV: 27 -0.846496887597E+03 -0.10287E-03 -0.72691E-06 1959 0.940E-03 0.425E-03
DAV: 28 -0.846496925432E+03 -0.37835E-04 -0.62397E-06 1995 0.548E-03 0.343E-03
DAV: 29 -0.846496936946E+03 -0.11514E-04 -0.17240E-06 1986 0.283E-03 0.249E-03
DAV: 30 -0.846496942768E+03 -0.58222E-05 -0.87916E-07 1986 0.191E-03
1 F= -.84649694E+03 E0= -.84654685E+03 d E =0.149712E+00