iterations/neb0_image03_iter55_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 0.423589284860E+04 0.42359E+04 -0.23867E+05 2892 0.117E+03
DAV: 2 -0.430116501653E+03 -0.46660E+04 -0.45664E+04 3363 0.329E+02
DAV: 3 -0.943056651294E+03 -0.51294E+03 -0.51073E+03 3120 0.117E+02
DAV: 4 -0.955291226011E+03 -0.12235E+02 -0.12189E+02 3183 0.195E+01
DAV: 5 -0.955693466214E+03 -0.40224E+00 -0.40170E+00 3201 0.321E+00 0.813E+01
DAV: 6 -0.847660650729E+03 0.10803E+03 -0.47038E+02 3057 0.347E+01 0.376E+01
DAV: 7 -0.847199207593E+03 0.46144E+00 -0.14455E+01 3534 0.609E+00 0.146E+01
DAV: 8 -0.846865140031E+03 0.33407E+00 -0.96370E-01 3165 0.236E+00 0.593E+00
DAV: 9 -0.846819959023E+03 0.45181E-01 -0.40739E-01 3192 0.153E+00 0.855E-01
DAV: 10 -0.846826885187E+03 -0.69262E-02 -0.75013E-02 3129 0.612E-01 0.603E-01
DAV: 11 -0.846826818792E+03 0.66395E-04 -0.66849E-03 3129 0.206E-01 0.349E-01
DAV: 12 -0.846828215133E+03 -0.13963E-02 -0.71076E-03 3057 0.243E-01 0.120E-01
DAV: 13 -0.846831860147E+03 -0.36450E-02 -0.45517E-03 3246 0.214E-01 0.137E-01
DAV: 14 -0.846836220963E+03 -0.43608E-02 -0.30082E-03 3075 0.144E-01 0.964E-02
DAV: 15 -0.846840897215E+03 -0.46763E-02 -0.10993E-03 3192 0.808E-02 0.340E-02
DAV: 16 -0.846843515877E+03 -0.26187E-02 -0.47475E-04 3084 0.504E-02 0.384E-02
DAV: 17 -0.846844578004E+03 -0.10621E-02 -0.22716E-04 3138 0.380E-02 0.259E-02
DAV: 18 -0.846845239248E+03 -0.66124E-03 -0.32161E-05 2508 0.191E-02 0.143E-02
DAV: 19 -0.846845852814E+03 -0.61357E-03 -0.40285E-05 2652 0.220E-02 0.727E-03
DAV: 20 -0.846845970936E+03 -0.11812E-03 -0.33499E-05 2715 0.149E-02 0.643E-03
DAV: 21 -0.846846014004E+03 -0.43068E-04 -0.34334E-06 2004 0.468E-03 0.575E-03
DAV: 22 -0.846846036380E+03 -0.22376E-04 -0.20851E-06 1986 0.336E-03 0.271E-03
DAV: 23 -0.846846046155E+03 -0.97756E-05 -0.16467E-06 1986 0.312E-03
1 F= -.84684605E+03 E0= -.84684991E+03 d E =0.115959E-01