iterations/neb0_image08_iter15_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 0.423145544445E+04 0.42315E+04 -0.23854E+05 2892 0.117E+03
DAV: 2 -0.427472942926E+03 -0.46589E+04 -0.45598E+04 3360 0.329E+02
DAV: 3 -0.942175447976E+03 -0.51470E+03 -0.51244E+03 3120 0.117E+02
DAV: 4 -0.954481445132E+03 -0.12306E+02 -0.12259E+02 3183 0.196E+01
DAV: 5 -0.954885387955E+03 -0.40394E+00 -0.40337E+00 3183 0.321E+00 0.810E+01
DAV: 6 -0.847000924992E+03 0.10788E+03 -0.47026E+02 3057 0.346E+01 0.375E+01
DAV: 7 -0.846496372618E+03 0.50455E+00 -0.14424E+01 3543 0.622E+00 0.147E+01
DAV: 8 -0.846145780763E+03 0.35059E+00 -0.17295E+00 3516 0.355E+00 0.628E+00
DAV: 9 -0.846049855901E+03 0.95925E-01 -0.73462E-01 3264 0.204E+00 0.129E+00
DAV: 10 -0.846022191668E+03 0.27664E-01 -0.18301E-01 3156 0.101E+00 0.842E-01
DAV: 11 -0.846010139457E+03 0.12052E-01 -0.50819E-02 3147 0.634E-01 0.713E-01
DAV: 12 -0.846010198858E+03 -0.59401E-04 -0.47570E-02 3849 0.400E-01 0.827E-01
DAV: 13 -0.845996341457E+03 0.13857E-01 -0.63867E-03 3723 0.379E-01 0.404E-01
DAV: 14 -0.845979124674E+03 0.17217E-01 -0.44392E-04 3966 0.637E-01 0.613E-01
DAV: 15 -0.845984620739E+03 -0.54961E-02 -0.58486E-03 3021 0.227E-01 0.566E-01
DAV: 16 -0.845986691040E+03 -0.20703E-02 -0.14602E-03 3660 0.151E-01 0.454E-01
DAV: 17 -0.845992733918E+03 -0.60429E-02 -0.14783E-03 4038 0.377E-01 0.374E-01
DAV: 18 -0.845997564080E+03 -0.48302E-02 -0.38013E-03 3795 0.384E-01 0.303E-01
DAV: 19 -0.845999544842E+03 -0.19808E-02 -0.43938E-03 3156 0.215E-01 0.306E-01
DAV: 20 -0.846000859139E+03 -0.13143E-02 -0.38113E-04 3813 0.195E-01 0.304E-01
DAV: 21 -0.846006755762E+03 -0.58966E-02 -0.64372E-04 4560 0.682E-01 0.216E-01
DAV: 22 -0.846015046659E+03 -0.82909E-02 -0.82390E-03 3795 0.546E-01 0.294E-01
DAV: 23 -0.846016597648E+03 -0.15510E-02 -0.78396E-03 3120 0.163E-01 0.373E-01
DAV: 24 -0.846017059534E+03 -0.46189E-03 -0.46972E-04 3192 0.435E-02 0.399E-01
DAV: 25 -0.846018637955E+03 -0.15784E-02 -0.22257E-04 3867 0.703E-02 0.419E-01
DAV: 26 -0.846017011056E+03 0.16269E-02 -0.12894E-03 3372 0.243E-01 0.485E-01
DAV: 27 -0.846014559096E+03 0.24520E-02 -0.19655E-03 4254 0.379E-01 0.551E-01
DAV: 28 -0.846011518684E+03 0.30404E-02 -0.26514E-03 4335 0.451E-01 0.512E-01
DAV: 29 -0.846003397928E+03 0.81208E-02 -0.18970E-03 4407 0.998E-01 0.544E-01
DAV: 30 -0.846000887137E+03 0.25108E-02 -0.18266E-02 3120 0.316E-01 0.572E-01
DAV: 31 -0.846000266955E+03 0.62018E-03 -0.17359E-03 3120 0.873E-02 0.576E-01
DAV: 32 -0.846000795538E+03 -0.52858E-03 -0.26308E-04 3093 0.511E-02 0.520E-01
DAV: 33 -0.846003858190E+03 -0.30627E-02 0.75907E-04 4344 0.188E-01 0.370E-01
DAV: 34 -0.846005201266E+03 -0.13431E-02 -0.13886E-03 3057 0.910E-02 0.311E-01
DAV: 35 -0.846006375318E+03 -0.11741E-02 -0.34725E-04 3543 0.964E-02 0.230E-01
DAV: 36 -0.846008381713E+03 -0.20064E-02 0.13533E-04 4020 0.150E-01 0.163E-01
DAV: 37 -0.846010139052E+03 -0.17573E-02 -0.57264E-04 4038 0.204E-01 0.146E-01
DAV: 38 -0.846010661006E+03 -0.52195E-03 -0.50734E-04 3093 0.808E-02 0.953E-02
DAV: 39 -0.846011391874E+03 -0.73087E-03 0.99317E-06 3786 0.123E-01 0.754E-02
DAV: 40 -0.846012063371E+03 -0.67150E-03 -0.13951E-04 3849 0.122E-01 0.781E-02
DAV: 41 -0.846012334052E+03 -0.27068E-03 -0.21893E-04 3147 0.574E-02 0.826E-02
DAV: 42 -0.846012360974E+03 -0.26922E-04 -0.11121E-04 3093 0.197E-02 0.796E-02
DAV: 43 -0.846012363240E+03 -0.22662E-05 -0.12033E-06 1842 0.205E-03
1 F= -.84601236E+03 E0= -.84602969E+03 d E =0.519838E-01