iterations/neb0_image09_iter9_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 0.423423508375E+04 0.42342E+04 -0.23860E+05 2892 0.117E+03
DAV: 2 -0.426564804218E+03 -0.46608E+04 -0.45603E+04 3357 0.329E+02
DAV: 3 -0.942606231904E+03 -0.51604E+03 -0.51379E+03 3120 0.118E+02
DAV: 4 -0.954980911910E+03 -0.12375E+02 -0.12329E+02 3192 0.196E+01
DAV: 5 -0.955388257846E+03 -0.40735E+00 -0.40682E+00 3201 0.322E+00 0.811E+01
DAV: 6 -0.847356561889E+03 0.10803E+03 -0.47078E+02 3057 0.347E+01 0.376E+01
DAV: 7 -0.846937304489E+03 0.41926E+00 -0.14405E+01 3543 0.651E+00 0.147E+01
DAV: 8 -0.846478055653E+03 0.45925E+00 -0.13032E+00 3543 0.323E+00 0.638E+00
DAV: 9 -0.846465850564E+03 0.12205E-01 -0.58838E-01 3705 0.240E+00 0.211E+00
DAV: 10 -0.846412934234E+03 0.52916E-01 -0.40474E-01 3435 0.164E+00 0.145E+00
DAV: 11 -0.846390209348E+03 0.22725E-01 -0.15125E-01 3147 0.851E-01 0.137E+00
DAV: 12 -0.846376097512E+03 0.14112E-01 -0.82078E-02 3561 0.554E-01 0.118E+00
DAV: 13 -0.846358859654E+03 0.17238E-01 -0.55866E-02 3525 0.546E-01 0.883E-01
DAV: 14 -0.846351234886E+03 0.76248E-02 -0.93845E-02 3840 0.562E-01 0.949E-01
DAV: 15 -0.846349809298E+03 0.14256E-02 -0.11248E-01 3939 0.544E-01 0.620E-01
DAV: 16 -0.846341437847E+03 0.83715E-02 -0.38695E-02 3660 0.363E-01 0.351E-01
DAV: 17 -0.846341824028E+03 -0.38618E-03 -0.13748E-02 3210 0.241E-01 0.226E-01
DAV: 18 -0.846344370436E+03 -0.25464E-02 -0.18384E-02 3408 0.178E-01 0.501E-01
DAV: 19 -0.846346119803E+03 -0.17494E-02 -0.14701E-02 3372 0.180E-01 0.217E-01
DAV: 20 -0.846349577759E+03 -0.34580E-02 -0.20039E-03 3075 0.922E-02 0.119E-01
DAV: 21 -0.846351304393E+03 -0.17266E-02 -0.68998E-04 3102 0.518E-02 0.620E-02
DAV: 22 -0.846353595946E+03 -0.22916E-02 -0.36083E-04 3084 0.404E-02 0.277E-02
DAV: 23 -0.846354825829E+03 -0.12299E-02 -0.16511E-04 3075 0.265E-02 0.354E-02
DAV: 24 -0.846355394037E+03 -0.56821E-03 -0.10848E-04 2670 0.185E-02 0.255E-02
DAV: 25 -0.846355778507E+03 -0.38447E-03 -0.46890E-05 2589 0.151E-02 0.853E-03
DAV: 26 -0.846355913404E+03 -0.13490E-03 -0.20494E-05 2013 0.101E-02 0.149E-02
DAV: 27 -0.846355993573E+03 -0.80169E-04 -0.18276E-05 2004 0.775E-03 0.670E-03
DAV: 28 -0.846356019469E+03 -0.25896E-04 -0.40115E-06 1986 0.410E-03 0.785E-03
DAV: 29 -0.846356034713E+03 -0.15244E-04 -0.27905E-06 1968 0.282E-03 0.238E-03
DAV: 30 -0.846356046466E+03 -0.11752E-04 -0.11930E-06 1968 0.242E-03 0.164E-03
DAV: 31 -0.846356049468E+03 -0.30021E-05 -0.56645E-07 1986 0.189E-03
1 F= -.84635605E+03 E0= -.84640530E+03 d E =0.147737E+00