iterations/neb0_image03_iter20_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 0.423006806540E+04 0.42301E+04 -0.23861E+05 2892 0.117E+03
DAV: 2 -0.428913087724E+03 -0.46590E+04 -0.45619E+04 3357 0.329E+02
DAV: 3 -0.942602340241E+03 -0.51369E+03 -0.51144E+03 3120 0.117E+02
DAV: 4 -0.954903790644E+03 -0.12301E+02 -0.12255E+02 3192 0.196E+01
DAV: 5 -0.955309306271E+03 -0.40552E+00 -0.40497E+00 3192 0.321E+00 0.811E+01
DAV: 6 -0.847221673942E+03 0.10809E+03 -0.47114E+02 3057 0.347E+01 0.376E+01
DAV: 7 -0.846759843085E+03 0.46183E+00 -0.14341E+01 3543 0.610E+00 0.146E+01
DAV: 8 -0.846430913835E+03 0.32893E+00 -0.95957E-01 3165 0.239E+00 0.595E+00
DAV: 9 -0.846390549441E+03 0.40364E-01 -0.41347E-01 3192 0.152E+00 0.857E-01
DAV: 10 -0.846397110230E+03 -0.65608E-02 -0.71664E-02 3120 0.602E-01 0.599E-01
DAV: 11 -0.846396813696E+03 0.29653E-03 -0.65674E-03 3111 0.210E-01 0.340E-01
DAV: 12 -0.846397622034E+03 -0.80834E-03 -0.66232E-03 3075 0.243E-01 0.116E-01
DAV: 13 -0.846400516228E+03 -0.28942E-02 -0.41930E-03 3165 0.211E-01 0.132E-01
DAV: 14 -0.846404246861E+03 -0.37306E-02 -0.28985E-03 3084 0.143E-01 0.924E-02
DAV: 15 -0.846408746429E+03 -0.44996E-02 -0.11797E-03 3075 0.903E-02 0.367E-02
DAV: 16 -0.846410916624E+03 -0.21702E-02 -0.40704E-04 3093 0.494E-02 0.373E-02
DAV: 17 -0.846411983549E+03 -0.10669E-02 -0.22481E-04 3111 0.365E-02 0.250E-02
DAV: 18 -0.846412671217E+03 -0.68767E-03 -0.29078E-05 2454 0.189E-02 0.135E-02
DAV: 19 -0.846413239223E+03 -0.56801E-03 -0.40618E-05 2670 0.211E-02 0.724E-03
DAV: 20 -0.846413330430E+03 -0.91207E-04 -0.29625E-05 2616 0.136E-02 0.626E-03
DAV: 21 -0.846413372509E+03 -0.42079E-04 -0.34014E-06 1986 0.453E-03 0.564E-03
DAV: 22 -0.846413396249E+03 -0.23740E-04 -0.21995E-06 1986 0.365E-03 0.270E-03
DAV: 23 -0.846413404852E+03 -0.86031E-05 -0.18274E-06 1995 0.323E-03
1 F= -.84641340E+03 E0= -.84641727E+03 d E =0.115959E-01