./iterations/neb0_image02_iter44_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 0.423324730180E+04 0.42332E+04 -0.23865E+05 2892 0.117E+03
DAV: 2 -0.430506754064E+03 -0.46638E+04 -0.45627E+04 3366 0.329E+02
DAV: 3 -0.943356965811E+03 -0.51285E+03 -0.51065E+03 3120 0.117E+02
DAV: 4 -0.955555300358E+03 -0.12198E+02 -0.12153E+02 3183 0.195E+01
DAV: 5 -0.955955855625E+03 -0.40056E+00 -0.40001E+00 3192 0.320E+00 0.812E+01
DAV: 6 -0.847884097350E+03 0.10807E+03 -0.47082E+02 3066 0.347E+01 0.376E+01
DAV: 7 -0.847420740430E+03 0.46336E+00 -0.14423E+01 3534 0.608E+00 0.146E+01
DAV: 8 -0.847087616214E+03 0.33312E+00 -0.96091E-01 3156 0.236E+00 0.593E+00
DAV: 9 -0.847042336821E+03 0.45279E-01 -0.40750E-01 3192 0.151E+00 0.855E-01
DAV: 10 -0.847049465509E+03 -0.71287E-02 -0.72791E-02 3111 0.606E-01 0.595E-01
DAV: 11 -0.847049621500E+03 -0.15599E-03 -0.66918E-03 3120 0.208E-01 0.339E-01
DAV: 12 -0.847051246905E+03 -0.16254E-02 -0.69516E-03 3039 0.240E-01 0.118E-01
DAV: 13 -0.847054784043E+03 -0.35371E-02 -0.43936E-03 3264 0.210E-01 0.135E-01
DAV: 14 -0.847058968859E+03 -0.41848E-02 -0.29419E-03 3093 0.143E-01 0.942E-02
DAV: 15 -0.847063624084E+03 -0.46552E-02 -0.11271E-03 3156 0.827E-02 0.340E-02
DAV: 16 -0.847066067031E+03 -0.24429E-02 -0.43171E-04 3093 0.482E-02 0.368E-02
DAV: 17 -0.847067155637E+03 -0.10886E-02 -0.21166E-04 3093 0.361E-02 0.253E-02
DAV: 18 -0.847067838707E+03 -0.68307E-03 -0.30397E-05 2427 0.194E-02 0.137E-02
DAV: 19 -0.847068398751E+03 -0.56004E-03 -0.40505E-05 2688 0.216E-02 0.689E-03
DAV: 20 -0.847068504335E+03 -0.10558E-03 -0.30820E-05 2661 0.142E-02 0.660E-03
DAV: 21 -0.847068542553E+03 -0.38219E-04 -0.33918E-06 1995 0.445E-03 0.584E-03
DAV: 22 -0.847068562710E+03 -0.20157E-04 -0.20570E-06 1995 0.335E-03 0.274E-03
DAV: 23 -0.847068571396E+03 -0.86857E-05 -0.16895E-06 1986 0.314E-03
1 F= -.84706857E+03 E0= -.84707244E+03 d E =0.115958E-01