iterations/neb0_image02_iter83_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 0.423493577308E+04 0.42349E+04 -0.23866E+05 2892 0.117E+03
DAV: 2 -0.430311166648E+03 -0.46652E+04 -0.45634E+04 3357 0.329E+02
DAV: 3 -0.943378110168E+03 -0.51307E+03 -0.51085E+03 3120 0.117E+02
DAV: 4 -0.955590165910E+03 -0.12212E+02 -0.12166E+02 3183 0.195E+01
DAV: 5 -0.955990907482E+03 -0.40074E+00 -0.40019E+00 3183 0.320E+00 0.813E+01
DAV: 6 -0.847985715982E+03 0.10801E+03 -0.47043E+02 3057 0.347E+01 0.376E+01
DAV: 7 -0.847516168876E+03 0.46955E+00 -0.14392E+01 3534 0.607E+00 0.146E+01
DAV: 8 -0.847179147581E+03 0.33702E+00 -0.95856E-01 3156 0.236E+00 0.592E+00
DAV: 9 -0.847132571857E+03 0.46576E-01 -0.40762E-01 3192 0.150E+00 0.856E-01
DAV: 10 -0.847139096537E+03 -0.65247E-02 -0.71547E-02 3102 0.599E-01 0.592E-01
DAV: 11 -0.847139045401E+03 0.51136E-04 -0.66177E-03 3129 0.208E-01 0.335E-01
DAV: 12 -0.847140607621E+03 -0.15622E-02 -0.70216E-03 3039 0.240E-01 0.118E-01
DAV: 13 -0.847144242050E+03 -0.36344E-02 -0.43853E-03 3201 0.208E-01 0.135E-01
DAV: 14 -0.847148479826E+03 -0.42378E-02 -0.28826E-03 3102 0.140E-01 0.936E-02
DAV: 15 -0.847153383450E+03 -0.49036E-02 -0.12113E-03 3102 0.862E-02 0.352E-02
DAV: 16 -0.847155639508E+03 -0.22561E-02 -0.40459E-04 3111 0.474E-02 0.365E-02
DAV: 17 -0.847156694120E+03 -0.10546E-02 -0.18871E-04 3084 0.334E-02 0.247E-02
DAV: 18 -0.847157447021E+03 -0.75290E-03 -0.29046E-05 2418 0.188E-02 0.130E-02
DAV: 19 -0.847157984907E+03 -0.53789E-03 -0.37200E-05 2661 0.205E-02 0.709E-03
DAV: 20 -0.847158092990E+03 -0.10808E-03 -0.32086E-05 2679 0.148E-02 0.678E-03
DAV: 21 -0.847158126427E+03 -0.33437E-04 -0.36463E-06 2013 0.447E-03 0.587E-03
DAV: 22 -0.847158145671E+03 -0.19244E-04 -0.20461E-06 1986 0.332E-03 0.268E-03
DAV: 23 -0.847158154081E+03 -0.84101E-05 -0.15005E-06 1995 0.302E-03
1 F= -.84715815E+03 E0= -.84716202E+03 d E =0.115959E-01