iterations/neb0_image07_iter56_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 0.423829698219E+04 0.42383E+04 -0.23864E+05 2892 0.117E+03
DAV: 2 -0.428906451715E+03 -0.46672E+04 -0.45694E+04 3369 0.329E+02
DAV: 3 -0.942789225489E+03 -0.51388E+03 -0.51168E+03 3120 0.117E+02
DAV: 4 -0.955029749898E+03 -0.12241E+02 -0.12195E+02 3183 0.195E+01
DAV: 5 -0.955430913671E+03 -0.40116E+00 -0.40062E+00 3183 0.320E+00 0.813E+01
DAV: 6 -0.847477288501E+03 0.10795E+03 -0.47084E+02 3102 0.348E+01 0.376E+01
DAV: 7 -0.846798571165E+03 0.67872E+00 -0.14875E+01 3525 0.658E+00 0.148E+01
DAV: 8 -0.846473920080E+03 0.32465E+00 -0.14524E+00 3165 0.287E+00 0.593E+00
DAV: 9 -0.846438327779E+03 0.35592E-01 -0.88038E-01 3408 0.235E+00 0.130E+00
DAV: 10 -0.846418155689E+03 0.20172E-01 -0.17208E-01 3255 0.976E-01 0.992E-01
DAV: 11 -0.846401104496E+03 0.17051E-01 -0.80185E-02 3111 0.645E-01 0.684E-01
DAV: 12 -0.846397023888E+03 0.40806E-02 -0.15763E-02 3390 0.437E-01 0.938E-01
DAV: 13 -0.846385396384E+03 0.11628E-01 -0.94279E-03 3633 0.374E-01 0.717E-01
DAV: 14 -0.846382234900E+03 0.31615E-02 -0.39028E-03 3048 0.140E-01 0.757E-01
DAV: 15 -0.846383480615E+03 -0.12457E-02 -0.42147E-04 3273 0.714E-02 0.699E-01
DAV: 16 -0.846391766703E+03 -0.82861E-02 0.27800E-03 3525 0.523E-01 0.729E-01
DAV: 17 -0.846390516784E+03 0.12499E-02 -0.56926E-03 3525 0.316E-01 0.430E-01
DAV: 18 -0.846392164351E+03 -0.16476E-02 -0.26756E-03 3687 0.348E-01 0.280E-01
DAV: 19 -0.846395634151E+03 -0.34698E-02 -0.25091E-03 3705 0.355E-01 0.254E-01
DAV: 20 -0.846402018185E+03 -0.63840E-02 -0.32987E-03 4398 0.531E-01 0.263E-01
DAV: 21 -0.846413993208E+03 -0.11975E-01 -0.67324E-03 4146 0.766E-01 0.340E-01
DAV: 22 -0.846421455822E+03 -0.74626E-02 -0.14330E-02 3138 0.409E-01 0.441E-01
DAV: 23 -0.846421825316E+03 -0.36949E-03 -0.47395E-03 3066 0.124E-01 0.469E-01
DAV: 24 -0.846419962969E+03 0.18623E-02 -0.79591E-05 3273 0.885E-02 0.459E-01
DAV: 25 -0.846412598078E+03 0.73649E-02 -0.25923E-03 4677 0.438E-01 0.428E-01
DAV: 26 -0.846408165708E+03 0.44324E-02 -0.48283E-03 3831 0.535E-01 0.466E-01
DAV: 27 -0.846403846319E+03 0.43194E-02 -0.69035E-03 3921 0.708E-01 0.516E-01
DAV: 28 -0.846404231908E+03 -0.38559E-03 -0.11144E-02 3111 0.217E-01 0.461E-01
DAV: 29 -0.846404304620E+03 -0.72712E-04 -0.75482E-04 3147 0.502E-02 0.430E-01
DAV: 30 -0.846404315849E+03 -0.11230E-04 -0.99699E-06 2004 0.593E-03 0.429E-01
DAV: 31 -0.846403797595E+03 0.51825E-03 0.18106E-05 2652 0.101E-01 0.440E-01
DAV: 32 -0.846405228773E+03 -0.14312E-02 0.13417E-04 3246 0.224E-01 0.432E-01
DAV: 33 -0.846409836226E+03 -0.46075E-02 -0.23231E-03 4641 0.591E-01 0.486E-01
DAV: 34 -0.846413287449E+03 -0.34512E-02 -0.47582E-03 3615 0.329E-01 0.539E-01
DAV: 35 -0.846413575520E+03 -0.28807E-03 -0.28477E-03 3066 0.895E-02 0.594E-01
DAV: 36 -0.846413438699E+03 0.13682E-03 -0.51336E-05 2859 0.314E-02 0.603E-01
DAV: 37 -0.846412299105E+03 0.11396E-02 -0.91777E-05 3192 0.114E-01 0.585E-01
DAV: 38 -0.846408329061E+03 0.39700E-02 -0.13509E-03 4605 0.447E-01 0.521E-01
DAV: 39 -0.846407740871E+03 0.58819E-03 -0.26407E-03 3111 0.130E-01 0.474E-01
DAV: 40 -0.846408112616E+03 -0.37175E-03 -0.45455E-04 3093 0.662E-02 0.444E-01
DAV: 41 -0.846408480513E+03 -0.36790E-03 -0.12134E-04 3498 0.794E-02 0.425E-01
DAV: 42 -0.846408494655E+03 -0.14143E-04 -0.88762E-04 3165 0.109E-01 0.327E-01
DAV: 43 -0.846408446920E+03 0.47735E-04 -0.95363E-04 3120 0.668E-02 0.268E-01
DAV: 44 -0.846408470567E+03 -0.23648E-04 -0.10991E-04 3093 0.196E-02 0.278E-01
DAV: 45 -0.846408537546E+03 -0.66979E-04 -0.58437E-06 1977 0.106E-02 0.274E-01
DAV: 46 -0.846407906848E+03 0.63070E-03 -0.38250E-05 2715 0.103E-01 0.276E-01
DAV: 47 -0.846409060335E+03 -0.11535E-02 -0.21338E-03 3075 0.937E-02 0.408E-01
DAV: 48 -0.846408989472E+03 0.70864E-04 -0.19367E-04 3102 0.270E-02 0.401E-01
DAV: 49 -0.846408904083E+03 0.85388E-04 -0.21430E-06 2022 0.159E-02 0.403E-01
DAV: 50 -0.846408911731E+03 -0.76480E-05 -0.90007E-06 2004 0.786E-03
1 F= -.84640891E+03 E0= -.84641922E+03 d E =0.309329E-01