iterations/neb0_image08_iter62_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 0.423696362625E+04 0.42370E+04 -0.23864E+05 2892 0.117E+03
DAV: 2 -0.428368512305E+03 -0.46653E+04 -0.45662E+04 3369 0.329E+02
DAV: 3 -0.942944592494E+03 -0.51458E+03 -0.51239E+03 3120 0.118E+02
DAV: 4 -0.955194387769E+03 -0.12250E+02 -0.12204E+02 3183 0.196E+01
DAV: 5 -0.955596586651E+03 -0.40220E+00 -0.40165E+00 3183 0.321E+00 0.813E+01
DAV: 6 -0.847618211415E+03 0.10798E+03 -0.47137E+02 3093 0.348E+01 0.377E+01
DAV: 7 -0.846961217877E+03 0.65699E+00 -0.14841E+01 3516 0.649E+00 0.148E+01
DAV: 8 -0.846680244109E+03 0.28097E+00 -0.23187E+00 3183 0.367E+00 0.606E+00
DAV: 9 -0.846556049279E+03 0.12419E+00 -0.76580E-01 3273 0.207E+00 0.166E+00
DAV: 10 -0.846557717843E+03 -0.16686E-02 -0.19531E-01 3624 0.145E+00 0.177E+00
DAV: 11 -0.846514950588E+03 0.42767E-01 -0.59394E-02 3633 0.928E-01 0.134E+00
DAV: 12 -0.846500216731E+03 0.14734E-01 -0.10822E-01 3579 0.603E-01 0.713E-01
DAV: 13 -0.846494612078E+03 0.56047E-02 -0.37879E-02 3120 0.625E-01 0.719E-01
DAV: 14 -0.846491876619E+03 0.27355E-02 -0.67743E-02 3579 0.481E-01 0.567E-01
DAV: 15 -0.846486819918E+03 0.50567E-02 -0.53575E-02 3075 0.603E-01 0.459E-01
DAV: 16 -0.846484888072E+03 0.19318E-02 -0.11122E-02 3075 0.209E-01 0.335E-01
DAV: 17 -0.846485082555E+03 -0.19448E-03 -0.61819E-03 3030 0.157E-01 0.267E-01
DAV: 18 -0.846486148837E+03 -0.10663E-02 -0.32225E-03 3678 0.139E-01 0.184E-01
DAV: 19 -0.846487780678E+03 -0.16318E-02 -0.25789E-03 3264 0.170E-01 0.991E-02
DAV: 20 -0.846490532238E+03 -0.27516E-02 -0.16499E-03 3075 0.912E-02 0.772E-02
DAV: 21 -0.846493292579E+03 -0.27603E-02 -0.72386E-04 3129 0.620E-02 0.733E-02
DAV: 22 -0.846495304901E+03 -0.20123E-02 -0.38448E-04 3084 0.450E-02 0.447E-02
DAV: 23 -0.846496478607E+03 -0.11737E-02 -0.13816E-04 3102 0.269E-02 0.198E-02
DAV: 24 -0.846497092297E+03 -0.61369E-03 -0.38028E-05 2580 0.218E-02 0.144E-02
DAV: 25 -0.846497483573E+03 -0.39128E-03 -0.31194E-05 2409 0.153E-02 0.113E-02
DAV: 26 -0.846497641507E+03 -0.15793E-03 -0.14116E-05 1968 0.102E-02 0.530E-03
DAV: 27 -0.846497731896E+03 -0.90389E-04 -0.68304E-06 1977 0.700E-03 0.539E-03
DAV: 28 -0.846497770373E+03 -0.38478E-04 -0.28161E-06 1977 0.466E-03 0.265E-03
DAV: 29 -0.846497786220E+03 -0.15847E-04 -0.20050E-06 1986 0.322E-03 0.187E-03
DAV: 30 -0.846497791288E+03 -0.50684E-05 -0.74117E-07 1986 0.189E-03
1 F= -.84649779E+03 E0= -.84654766E+03 d E =0.149618E+00