./iterations/neb0_image09_iter54_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 0.423652341870E+04 0.42365E+04 -0.23863E+05 2892 0.117E+03
DAV: 2 -0.427742082312E+03 -0.46643E+04 -0.45642E+04 3366 0.329E+02
DAV: 3 -0.942926873321E+03 -0.51518E+03 -0.51301E+03 3120 0.118E+02
DAV: 4 -0.955226220733E+03 -0.12299E+02 -0.12254E+02 3183 0.196E+01
DAV: 5 -0.955630629851E+03 -0.40441E+00 -0.40388E+00 3192 0.322E+00 0.813E+01
DAV: 6 -0.847651340586E+03 0.10798E+03 -0.47132E+02 3066 0.348E+01 0.376E+01
DAV: 7 -0.847074791825E+03 0.57655E+00 -0.14705E+01 3516 0.629E+00 0.148E+01
DAV: 8 -0.846734533426E+03 0.34026E+00 -0.18213E+00 3246 0.362E+00 0.606E+00
DAV: 9 -0.846643224518E+03 0.91309E-01 -0.68777E-01 3228 0.200E+00 0.149E+00
DAV: 10 -0.846637231271E+03 0.59932E-02 -0.17768E-01 3516 0.126E+00 0.136E+00
DAV: 11 -0.846596988771E+03 0.40243E-01 -0.46201E-02 3507 0.818E-01 0.805E-01
DAV: 12 -0.846593581705E+03 0.34071E-02 -0.10768E-01 3777 0.841E-01 0.990E-01
DAV: 13 -0.846593833303E+03 -0.25160E-03 -0.15404E-01 3597 0.740E-01 0.745E-01
DAV: 14 -0.846578142033E+03 0.15691E-01 -0.57088E-02 3165 0.581E-01 0.292E-01
DAV: 15 -0.846577135285E+03 0.10067E-02 -0.14960E-02 3120 0.284E-01 0.295E-01
DAV: 16 -0.846577704289E+03 -0.56900E-03 -0.67029E-03 3399 0.223E-01 0.407E-01
DAV: 17 -0.846576252296E+03 0.14520E-02 -0.75434E-03 3318 0.200E-01 0.117E-01
DAV: 18 -0.846578870609E+03 -0.26183E-02 -0.27593E-03 3039 0.135E-01 0.146E-01
DAV: 19 -0.846580917072E+03 -0.20465E-02 -0.21174E-03 3309 0.164E-01 0.779E-02
DAV: 20 -0.846583802431E+03 -0.28854E-02 -0.14103E-03 3075 0.850E-02 0.829E-02
DAV: 21 -0.846585996566E+03 -0.21941E-02 -0.39347E-04 3102 0.565E-02 0.400E-02
DAV: 22 -0.846587847011E+03 -0.18504E-02 -0.29346E-04 3084 0.383E-02 0.257E-02
DAV: 23 -0.846588784909E+03 -0.93790E-03 -0.62325E-05 2904 0.227E-02 0.142E-02
DAV: 24 -0.846589229780E+03 -0.44487E-03 -0.32935E-05 2481 0.167E-02 0.104E-02
DAV: 25 -0.846589514909E+03 -0.28513E-03 -0.17796E-05 1977 0.162E-02 0.882E-03
DAV: 26 -0.846589635620E+03 -0.12071E-03 -0.12585E-05 1977 0.826E-03 0.530E-03
DAV: 27 -0.846589661618E+03 -0.25998E-04 -0.40779E-06 2013 0.455E-03 0.469E-03
DAV: 28 -0.846589678128E+03 -0.16510E-04 -0.21077E-06 1959 0.280E-03 0.393E-03
DAV: 29 -0.846589700635E+03 -0.22507E-04 -0.19266E-06 1941 0.354E-03 0.190E-03
DAV: 30 -0.846589703959E+03 -0.33237E-05 -0.82444E-07 2013 0.218E-03
1 F= -.84658970E+03 E0= -.84663961E+03 d E =0.149725E+00