iterations/neb0_image03_iter30_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 0.423447595642E+04 0.42345E+04 -0.23866E+05 2892 0.117E+03
DAV: 2 -0.428163441357E+03 -0.46626E+04 -0.45642E+04 3348 0.329E+02
DAV: 3 -0.942878525356E+03 -0.51472E+03 -0.51247E+03 3120 0.118E+02
DAV: 4 -0.955214526424E+03 -0.12336E+02 -0.12289E+02 3183 0.196E+01
DAV: 5 -0.955622129295E+03 -0.40760E+00 -0.40707E+00 3210 0.322E+00 0.813E+01
DAV: 6 -0.847408939465E+03 0.10821E+03 -0.47100E+02 3057 0.347E+01 0.377E+01
DAV: 7 -0.846919221196E+03 0.48972E+00 -0.14467E+01 3534 0.614E+00 0.146E+01
DAV: 8 -0.846589103658E+03 0.33012E+00 -0.97722E-01 3165 0.239E+00 0.595E+00
DAV: 9 -0.846545921370E+03 0.43182E-01 -0.41057E-01 3183 0.152E+00 0.860E-01
DAV: 10 -0.846552924476E+03 -0.70031E-02 -0.71976E-02 3111 0.603E-01 0.601E-01
DAV: 11 -0.846552982716E+03 -0.58241E-04 -0.67061E-03 3111 0.211E-01 0.340E-01
DAV: 12 -0.846554296585E+03 -0.13139E-02 -0.65522E-03 3030 0.239E-01 0.117E-01
DAV: 13 -0.846557724653E+03 -0.34281E-02 -0.42771E-03 3210 0.209E-01 0.132E-01
DAV: 14 -0.846561824519E+03 -0.40999E-02 -0.28462E-03 3093 0.140E-01 0.917E-02
DAV: 15 -0.846566353344E+03 -0.45288E-02 -0.11038E-03 3084 0.856E-02 0.344E-02
DAV: 16 -0.846568711896E+03 -0.23586E-02 -0.42809E-04 3093 0.501E-02 0.364E-02
DAV: 17 -0.846569785508E+03 -0.10736E-02 -0.22243E-04 3102 0.373E-02 0.250E-02
DAV: 18 -0.846570428983E+03 -0.64347E-03 -0.29815E-05 2481 0.192E-02 0.136E-02
DAV: 19 -0.846570974969E+03 -0.54599E-03 -0.41428E-05 2679 0.217E-02 0.675E-03
DAV: 20 -0.846571073931E+03 -0.98962E-04 -0.28793E-05 2625 0.135E-02 0.649E-03
DAV: 21 -0.846571119304E+03 -0.45373E-04 -0.33855E-06 1995 0.483E-03 0.559E-03
DAV: 22 -0.846571141248E+03 -0.21943E-04 -0.22896E-06 1995 0.365E-03 0.263E-03
DAV: 23 -0.846571149521E+03 -0.82731E-05 -0.15935E-06 1995 0.305E-03
1 F= -.84657115E+03 E0= -.84657501E+03 d E =0.115959E-01