iterations/neb0_image07_iter64_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 0.423800623666E+04 0.42380E+04 -0.23864E+05 2892 0.117E+03
DAV: 2 -0.428905135468E+03 -0.46669E+04 -0.45690E+04 3369 0.329E+02
DAV: 3 -0.942810140689E+03 -0.51391E+03 -0.51168E+03 3120 0.117E+02
DAV: 4 -0.955051929869E+03 -0.12242E+02 -0.12196E+02 3183 0.195E+01
DAV: 5 -0.955453024632E+03 -0.40109E+00 -0.40056E+00 3201 0.320E+00 0.812E+01
DAV: 6 -0.847349529355E+03 0.10810E+03 -0.47066E+02 3066 0.347E+01 0.376E+01
DAV: 7 -0.846901851024E+03 0.44768E+00 -0.14495E+01 3543 0.627E+00 0.146E+01
DAV: 8 -0.846516287162E+03 0.38556E+00 -0.11677E+00 3408 0.297E+00 0.614E+00
DAV: 9 -0.846446538390E+03 0.69749E-01 -0.56368E-01 3183 0.175E+00 0.112E+00
DAV: 10 -0.846436596415E+03 0.99420E-02 -0.11868E-01 3120 0.748E-01 0.677E-01
DAV: 11 -0.846428740883E+03 0.78555E-02 -0.15190E-02 3165 0.333E-01 0.366E-01
DAV: 12 -0.846423118739E+03 0.56221E-02 -0.68328E-03 3129 0.260E-01 0.146E-01
DAV: 13 -0.846421453400E+03 0.16653E-02 -0.43331E-03 3102 0.277E-01 0.114E-01
DAV: 14 -0.846424612402E+03 -0.31590E-02 -0.42887E-03 3066 0.237E-01 0.900E-02
DAV: 15 -0.846428553389E+03 -0.39410E-02 -0.16746E-03 3075 0.147E-01 0.693E-02
DAV: 16 -0.846430208002E+03 -0.16546E-02 -0.94674E-04 3102 0.919E-02 0.962E-02
DAV: 17 -0.846430543705E+03 -0.33570E-03 -0.33057E-04 3444 0.577E-02 0.736E-02
DAV: 18 -0.846431113760E+03 -0.57005E-03 -0.32489E-04 3066 0.470E-02 0.600E-02
DAV: 19 -0.846432311163E+03 -0.11974E-02 -0.28282E-04 3786 0.669E-02 0.405E-02
DAV: 20 -0.846434244519E+03 -0.19334E-02 -0.58252E-04 3840 0.111E-01 0.406E-02
DAV: 21 -0.846435058617E+03 -0.81410E-03 -0.74407E-04 3642 0.101E-01 0.694E-02
DAV: 22 -0.846435229900E+03 -0.17128E-03 -0.36391E-04 3156 0.398E-02 0.895E-02
DAV: 23 -0.846435233630E+03 -0.37304E-05 -0.12559E-05 2193 0.602E-03
1 F= -.84643523E+03 E0= -.84643930E+03 d E =0.121988E-01