iterations/neb0_image08_iter33_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 0.423609338485E+04 0.42361E+04 -0.23862E+05 2892 0.117E+03
DAV: 2 -0.428234328061E+03 -0.46643E+04 -0.45651E+04 3372 0.329E+02
DAV: 3 -0.942831853640E+03 -0.51460E+03 -0.51240E+03 3120 0.118E+02
DAV: 4 -0.955090046404E+03 -0.12258E+02 -0.12213E+02 3183 0.196E+01
DAV: 5 -0.955493237476E+03 -0.40319E+00 -0.40266E+00 3192 0.321E+00 0.812E+01
DAV: 6 -0.847480332394E+03 0.10801E+03 -0.47091E+02 3084 0.347E+01 0.376E+01
DAV: 7 -0.846897035174E+03 0.58330E+00 -0.14752E+01 3507 0.639E+00 0.148E+01
DAV: 8 -0.846567022621E+03 0.33001E+00 -0.13339E+00 3327 0.313E+00 0.610E+00
DAV: 9 -0.846509242832E+03 0.57780E-01 -0.89213E-01 3300 0.242E+00 0.140E+00
DAV: 10 -0.846469743988E+03 0.39499E-01 -0.20353E-01 3165 0.114E+00 0.131E+00
DAV: 11 -0.846452631032E+03 0.17113E-01 -0.13093E-01 3498 0.899E-01 0.152E+00
DAV: 12 -0.846430461708E+03 0.22169E-01 -0.37527E-02 3336 0.479E-01 0.801E-01
DAV: 13 -0.846434483927E+03 -0.40222E-02 -0.59501E-02 3696 0.421E-01 0.103E+00
DAV: 14 -0.846423987048E+03 0.10497E-01 -0.31962E-02 3777 0.465E-01 0.621E-01
DAV: 15 -0.846423339998E+03 0.64705E-03 -0.26138E-02 3507 0.356E-01 0.616E-01
DAV: 16 -0.846419433944E+03 0.39061E-02 -0.10356E-02 3273 0.306E-01 0.466E-01
DAV: 17 -0.846418290649E+03 0.11433E-02 -0.94726E-03 3354 0.245E-01 0.365E-01
DAV: 18 -0.846418062563E+03 0.22809E-03 -0.35781E-03 3120 0.173E-01 0.142E-01
DAV: 19 -0.846421005631E+03 -0.29431E-02 -0.35486E-03 3030 0.147E-01 0.133E-01
DAV: 20 -0.846424552852E+03 -0.35472E-02 -0.15780E-03 3174 0.130E-01 0.128E-01
DAV: 21 -0.846427068432E+03 -0.25156E-02 -0.14593E-03 3102 0.790E-02 0.852E-02
DAV: 22 -0.846428234476E+03 -0.11660E-02 -0.25891E-04 3120 0.382E-02 0.654E-02
DAV: 23 -0.846429323266E+03 -0.10888E-02 -0.21113E-04 2976 0.304E-02 0.299E-02
DAV: 24 -0.846430179926E+03 -0.85666E-03 -0.79450E-05 2895 0.210E-02 0.174E-02
DAV: 25 -0.846430681902E+03 -0.50198E-03 -0.25991E-05 2256 0.153E-02 0.160E-02
DAV: 26 -0.846430966262E+03 -0.28436E-03 -0.18112E-05 2022 0.156E-02 0.100E-02
DAV: 27 -0.846431065684E+03 -0.99422E-04 -0.12942E-05 1977 0.861E-03 0.992E-03
DAV: 28 -0.846431101282E+03 -0.35598E-04 -0.35402E-06 1986 0.430E-03 0.893E-03
DAV: 29 -0.846431123103E+03 -0.21821E-04 -0.37473E-06 1977 0.372E-03 0.286E-03
DAV: 30 -0.846431138155E+03 -0.15052E-04 -0.22899E-06 1968 0.363E-03 0.320E-03
DAV: 31 -0.846431141253E+03 -0.30979E-05 -0.91017E-07 2004 0.203E-03
1 F= -.84643114E+03 E0= -.84647874E+03 d E =0.142806E+00