iterations/neb0_image02_iter40_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 0.423325125224E+04 0.42333E+04 -0.23865E+05 2892 0.117E+03
DAV: 2 -0.430536491603E+03 -0.46638E+04 -0.45627E+04 3366 0.329E+02
DAV: 3 -0.943380031815E+03 -0.51284E+03 -0.51064E+03 3120 0.117E+02
DAV: 4 -0.955576792245E+03 -0.12197E+02 -0.12151E+02 3183 0.195E+01
DAV: 5 -0.955977298143E+03 -0.40051E+00 -0.39996E+00 3192 0.320E+00 0.813E+01
DAV: 6 -0.847871702709E+03 0.10811E+03 -0.47091E+02 3066 0.347E+01 0.376E+01
DAV: 7 -0.847406854692E+03 0.46485E+00 -0.14432E+01 3534 0.608E+00 0.146E+01
DAV: 8 -0.847073636733E+03 0.33322E+00 -0.95976E-01 3165 0.236E+00 0.593E+00
DAV: 9 -0.847028742329E+03 0.44894E-01 -0.40861E-01 3192 0.152E+00 0.856E-01
DAV: 10 -0.847035917338E+03 -0.71750E-02 -0.73220E-02 3111 0.607E-01 0.594E-01
DAV: 11 -0.847036060479E+03 -0.14314E-03 -0.66840E-03 3120 0.208E-01 0.340E-01
DAV: 12 -0.847037674442E+03 -0.16140E-02 -0.69613E-03 3039 0.240E-01 0.119E-01
DAV: 13 -0.847041166344E+03 -0.34919E-02 -0.43700E-03 3246 0.210E-01 0.135E-01
DAV: 14 -0.847045265438E+03 -0.40991E-02 -0.29154E-03 3084 0.142E-01 0.944E-02
DAV: 15 -0.847049918153E+03 -0.46527E-02 -0.11240E-03 3120 0.830E-02 0.342E-02
DAV: 16 -0.847052351457E+03 -0.24333E-02 -0.43525E-04 3111 0.487E-02 0.370E-02
DAV: 17 -0.847053434924E+03 -0.10835E-02 -0.21461E-04 3093 0.362E-02 0.253E-02
DAV: 18 -0.847054110338E+03 -0.67541E-03 -0.30108E-05 2418 0.193E-02 0.137E-02
DAV: 19 -0.847054676434E+03 -0.56610E-03 -0.41307E-05 2688 0.216E-02 0.696E-03
DAV: 20 -0.847054778576E+03 -0.10214E-03 -0.30282E-05 2661 0.139E-02 0.650E-03
DAV: 21 -0.847054818051E+03 -0.39474E-04 -0.32583E-06 1986 0.443E-03 0.572E-03
DAV: 22 -0.847054838794E+03 -0.20743E-04 -0.20644E-06 1995 0.341E-03 0.268E-03
DAV: 23 -0.847054847269E+03 -0.84757E-05 -0.16753E-06 1986 0.313E-03
1 F= -.84705485E+03 E0= -.84705871E+03 d E =0.115958E-01