./iterations/neb0_image03_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 0.423669903092E+04 0.42367E+04 -0.23868E+05 2892 0.117E+03
DAV: 2 -0.431312151595E+03 -0.46680E+04 -0.45687E+04 3372 0.329E+02
DAV: 3 -0.943251857120E+03 -0.51194E+03 -0.50975E+03 3120 0.117E+02
DAV: 4 -0.955408784341E+03 -0.12157E+02 -0.12112E+02 3183 0.195E+01
DAV: 5 -0.955807617229E+03 -0.39883E+00 -0.39830E+00 3201 0.319E+00 0.813E+01
DAV: 6 -0.847734241906E+03 0.10807E+03 -0.47041E+02 3057 0.347E+01 0.377E+01
DAV: 7 -0.847267319215E+03 0.46692E+00 -0.14484E+01 3534 0.611E+00 0.146E+01
DAV: 8 -0.846933427222E+03 0.33389E+00 -0.96837E-01 3156 0.237E+00 0.593E+00
DAV: 9 -0.846886505041E+03 0.46922E-01 -0.40688E-01 3192 0.152E+00 0.854E-01
DAV: 10 -0.846893165727E+03 -0.66607E-02 -0.73985E-02 3129 0.610E-01 0.597E-01
DAV: 11 -0.846893101035E+03 0.64692E-04 -0.67248E-03 3120 0.209E-01 0.341E-01
DAV: 12 -0.846894555385E+03 -0.14543E-02 -0.69592E-03 3075 0.241E-01 0.119E-01
DAV: 13 -0.846898281765E+03 -0.37264E-02 -0.45096E-03 3246 0.212E-01 0.135E-01
DAV: 14 -0.846902718913E+03 -0.44371E-02 -0.29863E-03 3075 0.143E-01 0.942E-02
DAV: 15 -0.846907383918E+03 -0.46650E-02 -0.10984E-03 3174 0.817E-02 0.334E-02
DAV: 16 -0.846909913299E+03 -0.25294E-02 -0.44700E-04 3084 0.492E-02 0.368E-02
DAV: 17 -0.846911009275E+03 -0.10960E-02 -0.21390E-04 3111 0.368E-02 0.253E-02
DAV: 18 -0.846911700603E+03 -0.69133E-03 -0.31321E-05 2409 0.198E-02 0.135E-02
DAV: 19 -0.846912265238E+03 -0.56464E-03 -0.40651E-05 2688 0.218E-02 0.675E-03
DAV: 20 -0.846912378620E+03 -0.11338E-03 -0.30769E-05 2652 0.144E-02 0.652E-03
DAV: 21 -0.846912418263E+03 -0.39643E-04 -0.34831E-06 1995 0.454E-03 0.575E-03
DAV: 22 -0.846912438324E+03 -0.20061E-04 -0.20467E-06 1995 0.324E-03 0.266E-03
DAV: 23 -0.846912447450E+03 -0.91253E-05 -0.15544E-06 1986 0.306E-03
1 F= -.84691245E+03 E0= -.84691631E+03 d E =0.115959E-01