iterations/neb0_image08_iter59_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 0.423676175048E+04 0.42368E+04 -0.23863E+05 2892 0.117E+03
DAV: 2 -0.428273081095E+03 -0.46650E+04 -0.45659E+04 3369 0.329E+02
DAV: 3 -0.942903336930E+03 -0.51463E+03 -0.51244E+03 3120 0.118E+02
DAV: 4 -0.955158360279E+03 -0.12255E+02 -0.12210E+02 3183 0.196E+01
DAV: 5 -0.955560860562E+03 -0.40250E+00 -0.40195E+00 3183 0.321E+00 0.813E+01
DAV: 6 -0.847611499235E+03 0.10795E+03 -0.47127E+02 3084 0.348E+01 0.376E+01
DAV: 7 -0.846955125851E+03 0.65637E+00 -0.14805E+01 3516 0.649E+00 0.148E+01
DAV: 8 -0.846673573770E+03 0.28155E+00 -0.22394E+00 3174 0.363E+00 0.604E+00
DAV: 9 -0.846553970404E+03 0.11960E+00 -0.74781E-01 3336 0.207E+00 0.166E+00
DAV: 10 -0.846547130526E+03 0.68399E-02 -0.18259E-01 3651 0.143E+00 0.174E+00
DAV: 11 -0.846509204717E+03 0.37926E-01 -0.47788E-02 3660 0.967E-01 0.126E+00
DAV: 12 -0.846498288423E+03 0.10916E-01 -0.94413E-02 3552 0.620E-01 0.758E-01
DAV: 13 -0.846495381065E+03 0.29074E-02 -0.73942E-02 3219 0.742E-01 0.895E-01
DAV: 14 -0.846485237545E+03 0.10144E-01 -0.58372E-02 3525 0.457E-01 0.448E-01
DAV: 15 -0.846483572380E+03 0.16652E-02 -0.34910E-02 3165 0.458E-01 0.447E-01
DAV: 16 -0.846481358102E+03 0.22143E-02 -0.91299E-03 3120 0.198E-01 0.312E-01
DAV: 17 -0.846481547148E+03 -0.18905E-03 -0.52225E-03 3147 0.144E-01 0.288E-01
DAV: 18 -0.846482274539E+03 -0.72739E-03 -0.61181E-03 3741 0.166E-01 0.170E-01
DAV: 19 -0.846484183207E+03 -0.19087E-02 -0.26504E-03 3192 0.152E-01 0.974E-02
DAV: 20 -0.846486358141E+03 -0.21749E-02 -0.12291E-03 3075 0.842E-02 0.786E-02
DAV: 21 -0.846489799042E+03 -0.34409E-02 -0.71005E-04 3084 0.688E-02 0.513E-02
DAV: 22 -0.846492399808E+03 -0.26008E-02 -0.51162E-04 3084 0.565E-02 0.393E-02
DAV: 23 -0.846493026573E+03 -0.62676E-03 -0.22641E-04 3390 0.314E-02 0.292E-02
DAV: 24 -0.846493239573E+03 -0.21300E-03 -0.38266E-05 2454 0.185E-02 0.206E-02
DAV: 25 -0.846493735859E+03 -0.49629E-03 -0.42871E-05 2580 0.190E-02 0.129E-02
DAV: 26 -0.846493973148E+03 -0.23729E-03 -0.16542E-05 1986 0.127E-02 0.751E-03
DAV: 27 -0.846494141216E+03 -0.16807E-03 -0.11096E-05 1986 0.918E-03 0.420E-03
DAV: 28 -0.846494192389E+03 -0.51173E-04 -0.45906E-06 1995 0.549E-03 0.391E-03
DAV: 29 -0.846494205672E+03 -0.13283E-04 -0.16808E-06 1995 0.326E-03 0.260E-03
DAV: 30 -0.846494225288E+03 -0.19615E-04 -0.16606E-06 1941 0.312E-03 0.166E-03
DAV: 31 -0.846494230006E+03 -0.47180E-05 -0.78432E-07 1995 0.202E-03
1 F= -.84649423E+03 E0= -.84654419E+03 d E =0.149885E+00