./iterations/neb0_image09_iter46_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 0.423689025000E+04 0.42369E+04 -0.23864E+05 2892 0.117E+03
DAV: 2 -0.427787210564E+03 -0.46647E+04 -0.45647E+04 3366 0.329E+02
DAV: 3 -0.942946003161E+03 -0.51516E+03 -0.51299E+03 3120 0.118E+02
DAV: 4 -0.955242589794E+03 -0.12297E+02 -0.12251E+02 3183 0.196E+01
DAV: 5 -0.955646767524E+03 -0.40418E+00 -0.40365E+00 3183 0.321E+00 0.813E+01
DAV: 6 -0.847626692731E+03 0.10802E+03 -0.47149E+02 3057 0.348E+01 0.376E+01
DAV: 7 -0.847070130197E+03 0.55656E+00 -0.14660E+01 3516 0.623E+00 0.148E+01
DAV: 8 -0.846728896764E+03 0.34123E+00 -0.18017E+00 3255 0.358E+00 0.609E+00
DAV: 9 -0.846651827259E+03 0.77070E-01 -0.71323E-01 3228 0.210E+00 0.157E+00
DAV: 10 -0.846628897493E+03 0.22930E-01 -0.15447E-01 3552 0.121E+00 0.116E+00
DAV: 11 -0.846601725518E+03 0.27172E-01 -0.69432E-02 3471 0.760E-01 0.848E-01
DAV: 12 -0.846590524456E+03 0.11201E-01 -0.14281E-01 4137 0.958E-01 0.114E+00
DAV: 13 -0.846578052222E+03 0.12472E-01 -0.52793E-02 3561 0.518E-01 0.438E-01
DAV: 14 -0.846573872181E+03 0.41800E-02 -0.15014E-02 3084 0.349E-01 0.341E-01
DAV: 15 -0.846571784703E+03 0.20875E-02 -0.19141E-02 3309 0.325E-01 0.312E-01
DAV: 16 -0.846572545554E+03 -0.76085E-03 -0.11087E-02 3363 0.314E-01 0.396E-01
DAV: 17 -0.846571566607E+03 0.97895E-03 -0.11497E-02 3129 0.210E-01 0.199E-01
DAV: 18 -0.846573362841E+03 -0.17962E-02 -0.23836E-03 3021 0.119E-01 0.118E-01
DAV: 19 -0.846575811421E+03 -0.24486E-02 -0.17888E-03 3093 0.121E-01 0.721E-02
DAV: 20 -0.846579669350E+03 -0.38579E-02 -0.16885E-03 3210 0.124E-01 0.126E-01
DAV: 21 -0.846581268727E+03 -0.15994E-02 -0.12524E-03 3219 0.801E-02 0.394E-02
DAV: 22 -0.846582556073E+03 -0.12873E-02 -0.28302E-04 3093 0.347E-02 0.221E-02
DAV: 23 -0.846583376061E+03 -0.81999E-03 -0.79180E-05 2814 0.209E-02 0.228E-02
DAV: 24 -0.846583763464E+03 -0.38740E-03 -0.40711E-05 2130 0.199E-02 0.135E-02
DAV: 25 -0.846584062967E+03 -0.29950E-03 -0.23699E-05 2166 0.138E-02 0.108E-02
DAV: 26 -0.846584203000E+03 -0.14003E-03 -0.11263E-05 1995 0.938E-03 0.559E-03
DAV: 27 -0.846584241154E+03 -0.38154E-04 -0.50915E-06 2004 0.589E-03 0.619E-03
DAV: 28 -0.846584263089E+03 -0.21934E-04 -0.26336E-06 1968 0.354E-03 0.316E-03
DAV: 29 -0.846584285720E+03 -0.22632E-04 -0.24425E-06 1950 0.367E-03 0.207E-03
DAV: 30 -0.846584287717E+03 -0.19966E-05 -0.82989E-07 2013 0.209E-03
1 F= -.84658429E+03 E0= -.84663364E+03 d E =0.148046E+00