iterations/neb0_image08_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 0.423687207282E+04 0.42369E+04 -0.23863E+05 2892 0.117E+03
DAV: 2 -0.428172751748E+03 -0.46650E+04 -0.45658E+04 3369 0.329E+02
DAV: 3 -0.942867757865E+03 -0.51470E+03 -0.51251E+03 3120 0.118E+02
DAV: 4 -0.955127338320E+03 -0.12260E+02 -0.12214E+02 3183 0.196E+01
DAV: 5 -0.955530476230E+03 -0.40314E+00 -0.40260E+00 3192 0.321E+00 0.813E+01
DAV: 6 -0.847573037641E+03 0.10796E+03 -0.47119E+02 3075 0.348E+01 0.376E+01
DAV: 7 -0.846954202364E+03 0.61884E+00 -0.14784E+01 3516 0.641E+00 0.148E+01
DAV: 8 -0.846647075419E+03 0.30713E+00 -0.19357E+00 3183 0.358E+00 0.607E+00
DAV: 9 -0.846574203775E+03 0.72872E-01 -0.83615E-01 3570 0.235E+00 0.155E+00
DAV: 10 -0.846533774060E+03 0.40430E-01 -0.16783E-01 3300 0.101E+00 0.133E+00
DAV: 11 -0.846504869471E+03 0.28905E-01 -0.75004E-02 3525 0.931E-01 0.125E+00
DAV: 12 -0.846485331832E+03 0.19538E-01 -0.10337E-01 3768 0.816E-01 0.864E-01
DAV: 13 -0.846482721319E+03 0.26105E-02 -0.55885E-02 3498 0.487E-01 0.560E-01
DAV: 14 -0.846482337678E+03 0.38364E-03 -0.77865E-02 3246 0.688E-01 0.930E-01
DAV: 15 -0.846471396746E+03 0.10941E-01 -0.32805E-02 3489 0.361E-01 0.263E-01
DAV: 16 -0.846471217405E+03 0.17934E-03 -0.11239E-02 3021 0.299E-01 0.256E-01
DAV: 17 -0.846471161853E+03 0.55552E-04 -0.61001E-03 3219 0.178E-01 0.212E-01
DAV: 18 -0.846472167651E+03 -0.10058E-02 -0.31353E-03 3192 0.118E-01 0.221E-01
DAV: 19 -0.846474897287E+03 -0.27296E-02 -0.57915E-03 3237 0.164E-01 0.153E-01
DAV: 20 -0.846477864782E+03 -0.29675E-02 -0.24291E-03 3111 0.116E-01 0.179E-01
DAV: 21 -0.846479199607E+03 -0.13348E-02 -0.22130E-03 3336 0.133E-01 0.891E-02
DAV: 22 -0.846480900378E+03 -0.17008E-02 -0.85637E-04 3084 0.605E-02 0.986E-02
DAV: 23 -0.846481838214E+03 -0.93784E-03 -0.29052E-04 3291 0.471E-02 0.487E-02
DAV: 24 -0.846483080495E+03 -0.12423E-02 -0.23589E-04 3048 0.322E-02 0.476E-02
DAV: 25 -0.846483557937E+03 -0.47744E-03 -0.11994E-04 2553 0.272E-02 0.189E-02
DAV: 26 -0.846483937177E+03 -0.37924E-03 -0.44760E-05 2643 0.173E-02 0.112E-02
DAV: 27 -0.846484133661E+03 -0.19648E-03 -0.12014E-05 1977 0.115E-02 0.141E-02
DAV: 28 -0.846484189141E+03 -0.55480E-04 -0.92031E-06 1977 0.722E-03 0.710E-03
DAV: 29 -0.846484212099E+03 -0.22958E-04 -0.31439E-06 1995 0.444E-03 0.495E-03
DAV: 30 -0.846484234727E+03 -0.22628E-04 -0.20748E-06 1941 0.386E-03 0.215E-03
DAV: 31 -0.846484239873E+03 -0.51458E-05 -0.12528E-06 2004 0.259E-03
1 F= -.84648424E+03 E0= -.84653384E+03 d E =0.148810E+00