iterations/neb0_image03_iter82_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 0.423667442987E+04 0.42367E+04 -0.23868E+05 2892 0.117E+03
DAV: 2 -0.431423067157E+03 -0.46681E+04 -0.45677E+04 3372 0.329E+02
DAV: 3 -0.943278718889E+03 -0.51186E+03 -0.50966E+03 3120 0.117E+02
DAV: 4 -0.955429787208E+03 -0.12151E+02 -0.12106E+02 3183 0.195E+01
DAV: 5 -0.955829009064E+03 -0.39922E+00 -0.39871E+00 3210 0.319E+00 0.813E+01
DAV: 6 -0.847845884317E+03 0.10798E+03 -0.47022E+02 3057 0.347E+01 0.376E+01
DAV: 7 -0.847380066980E+03 0.46582E+00 -0.14439E+01 3534 0.610E+00 0.146E+01
DAV: 8 -0.847044640831E+03 0.33543E+00 -0.96629E-01 3174 0.236E+00 0.593E+00
DAV: 9 -0.846997194112E+03 0.47447E-01 -0.40666E-01 3192 0.151E+00 0.854E-01
DAV: 10 -0.847003877726E+03 -0.66836E-02 -0.73660E-02 3120 0.610E-01 0.598E-01
DAV: 11 -0.847003928560E+03 -0.50834E-04 -0.67709E-03 3111 0.210E-01 0.340E-01
DAV: 12 -0.847005428612E+03 -0.15001E-02 -0.69125E-03 3057 0.240E-01 0.119E-01
DAV: 13 -0.847009220006E+03 -0.37914E-02 -0.45392E-03 3255 0.212E-01 0.135E-01
DAV: 14 -0.847013623279E+03 -0.44033E-02 -0.29897E-03 3084 0.143E-01 0.938E-02
DAV: 15 -0.847018189860E+03 -0.45666E-02 -0.10785E-03 3147 0.802E-02 0.335E-02
DAV: 16 -0.847020687508E+03 -0.24976E-02 -0.43738E-04 3093 0.487E-02 0.366E-02
DAV: 17 -0.847021803400E+03 -0.11159E-02 -0.21558E-04 3102 0.364E-02 0.256E-02
DAV: 18 -0.847022500725E+03 -0.69733E-03 -0.31113E-05 2427 0.196E-02 0.139E-02
DAV: 19 -0.847023064652E+03 -0.56393E-03 -0.42289E-05 2715 0.216E-02 0.679E-03
DAV: 20 -0.847023179581E+03 -0.11493E-03 -0.29837E-05 2607 0.142E-02 0.666E-03
DAV: 21 -0.847023218018E+03 -0.38436E-04 -0.37395E-06 2004 0.457E-03 0.588E-03
DAV: 22 -0.847023236489E+03 -0.18471E-04 -0.19899E-06 2013 0.315E-03 0.286E-03
DAV: 23 -0.847023245088E+03 -0.85996E-05 -0.16917E-06 1986 0.303E-03
1 F= -.84702325E+03 E0= -.84702711E+03 d E =0.115959E-01