iterations/neb0_image04_iter56_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 0.423819616653E+04 0.42382E+04 -0.23868E+05 2892 0.117E+03
DAV: 2 -0.428680977933E+03 -0.46669E+04 -0.45706E+04 3357 0.329E+02
DAV: 3 -0.942813083374E+03 -0.51413E+03 -0.51189E+03 3120 0.117E+02
DAV: 4 -0.955130379226E+03 -0.12317E+02 -0.12271E+02 3183 0.196E+01
DAV: 5 -0.955536410378E+03 -0.40603E+00 -0.40548E+00 3219 0.321E+00 0.813E+01
DAV: 6 -0.847379231622E+03 0.10816E+03 -0.47061E+02 3066 0.347E+01 0.377E+01
DAV: 7 -0.846915725931E+03 0.46351E+00 -0.14473E+01 3534 0.611E+00 0.146E+01
DAV: 8 -0.846584036642E+03 0.33169E+00 -0.96208E-01 3165 0.236E+00 0.594E+00
DAV: 9 -0.846537367000E+03 0.46670E-01 -0.40744E-01 3192 0.152E+00 0.854E-01
DAV: 10 -0.846543144881E+03 -0.57779E-02 -0.74646E-02 3120 0.612E-01 0.599E-01
DAV: 11 -0.846542479991E+03 0.66489E-03 -0.65544E-03 3120 0.207E-01 0.348E-01
DAV: 12 -0.846543021606E+03 -0.54162E-03 -0.72798E-03 3057 0.246E-01 0.121E-01
DAV: 13 -0.846546101534E+03 -0.30799E-02 -0.44669E-03 3246 0.214E-01 0.138E-01
DAV: 14 -0.846550182412E+03 -0.40809E-02 -0.30885E-03 3075 0.148E-01 0.978E-02
DAV: 15 -0.846554802239E+03 -0.46198E-02 -0.10904E-03 3138 0.858E-02 0.342E-02
DAV: 16 -0.846557439651E+03 -0.26374E-02 -0.50159E-04 3084 0.527E-02 0.380E-02
DAV: 17 -0.846558569216E+03 -0.11296E-02 -0.22973E-04 3111 0.384E-02 0.257E-02
DAV: 18 -0.846559222164E+03 -0.65295E-03 -0.31761E-05 2445 0.189E-02 0.141E-02
DAV: 19 -0.846559848864E+03 -0.62670E-03 -0.42232E-05 2706 0.218E-02 0.727E-03
DAV: 20 -0.846559957043E+03 -0.10818E-03 -0.31889E-05 2706 0.141E-02 0.634E-03
DAV: 21 -0.846560004318E+03 -0.47275E-04 -0.32571E-06 1986 0.460E-03 0.560E-03
DAV: 22 -0.846560028779E+03 -0.24461E-04 -0.22308E-06 1977 0.343E-03 0.255E-03
DAV: 23 -0.846560037219E+03 -0.84395E-05 -0.16237E-06 1995 0.296E-03
1 F= -.84656004E+03 E0= -.84656390E+03 d E =0.115959E-01