iterations/neb0_image05_iter22_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 0.423226960123E+04 0.42323E+04 -0.23855E+05 2892 0.117E+03
DAV: 2 -0.424946693091E+03 -0.46572E+04 -0.45612E+04 3351 0.329E+02
DAV: 3 -0.940572781635E+03 -0.51563E+03 -0.51332E+03 3120 0.118E+02
DAV: 4 -0.952995545441E+03 -0.12423E+02 -0.12375E+02 3192 0.196E+01
DAV: 5 -0.953405177554E+03 -0.40963E+00 -0.40907E+00 3183 0.322E+00 0.809E+01
DAV: 6 -0.845345674069E+03 0.10806E+03 -0.47096E+02 3057 0.347E+01 0.374E+01
DAV: 7 -0.844937284486E+03 0.40839E+00 -0.14385E+01 3552 0.605E+00 0.145E+01
DAV: 8 -0.844580602403E+03 0.35668E+00 -0.94286E-01 3156 0.245E+00 0.604E+00
DAV: 9 -0.844567567267E+03 0.13035E-01 -0.30765E-01 3786 0.289E+00 0.159E+00
DAV: 10 -0.844529363231E+03 0.38204E-01 -0.20949E-01 3192 0.114E+00 0.134E+00
DAV: 11 -0.844510614585E+03 0.18749E-01 -0.56968E-02 3156 0.543E-01 0.102E+00
DAV: 12 -0.844491281180E+03 0.19333E-01 -0.21235E-02 3795 0.800E-01 0.126E+00
DAV: 13 -0.844475560498E+03 0.15721E-01 -0.44697E-02 3327 0.572E-01 0.768E-01
DAV: 14 -0.844476575892E+03 -0.10154E-02 -0.29750E-02 3624 0.547E-01 0.589E-01
DAV: 15 -0.844469347275E+03 0.72286E-02 -0.35629E-02 3147 0.366E-01 0.307E-01
DAV: 16 -0.844468322136E+03 0.10251E-02 -0.11513E-02 3210 0.262E-01 0.252E-01
DAV: 17 -0.844467445760E+03 0.87638E-03 -0.74163E-03 3030 0.218E-01 0.126E-01
DAV: 18 -0.844469365276E+03 -0.19195E-02 -0.33692E-03 3048 0.151E-01 0.133E-01
DAV: 19 -0.844471856845E+03 -0.24916E-02 -0.21987E-03 3381 0.102E-01 0.248E-01
DAV: 20 -0.844473051196E+03 -0.11944E-02 -0.21986E-03 3381 0.975E-02 0.597E-02
DAV: 21 -0.844476258594E+03 -0.32074E-02 -0.13367E-03 3048 0.724E-02 0.134E-01
DAV: 22 -0.844477584172E+03 -0.13256E-02 -0.67190E-04 3255 0.636E-02 0.579E-02
DAV: 23 -0.844478714911E+03 -0.11307E-02 -0.79134E-04 3156 0.516E-02 0.900E-02
DAV: 24 -0.844479101017E+03 -0.38611E-03 -0.39364E-04 3255 0.390E-02 0.172E-02
DAV: 25 -0.844479577079E+03 -0.47606E-03 -0.43097E-05 2679 0.153E-02 0.874E-03
DAV: 26 -0.844479754430E+03 -0.17735E-03 -0.22337E-05 2148 0.136E-02 0.145E-02
DAV: 27 -0.844479815232E+03 -0.60802E-04 -0.12172E-05 1977 0.844E-03 0.916E-03
DAV: 28 -0.844479847462E+03 -0.32230E-04 -0.35888E-06 1977 0.485E-03 0.831E-03
DAV: 29 -0.844479864495E+03 -0.17033E-04 -0.73267E-06 1977 0.526E-03 0.383E-03
DAV: 30 -0.844479869336E+03 -0.48416E-05 -0.25832E-06 2013 0.328E-03
1 F= -.84447987E+03 E0= -.84452892E+03 d E =0.147141E+00