iterations/neb0_image05_iter66_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 0.422713051536E+04 0.42271E+04 -0.23876E+05 2901 0.117E+03
DAV: 2 -0.430028217122E+03 -0.46572E+04 -0.45615E+04 3369 0.329E+02
DAV: 3 -0.942582963782E+03 -0.51255E+03 -0.51031E+03 3120 0.117E+02
DAV: 4 -0.954829217405E+03 -0.12246E+02 -0.12200E+02 3183 0.195E+01
DAV: 5 -0.955231745318E+03 -0.40253E+00 -0.40201E+00 3201 0.320E+00 0.811E+01
DAV: 6 -0.847107249007E+03 0.10812E+03 -0.46997E+02 3057 0.347E+01 0.375E+01
DAV: 7 -0.846653916006E+03 0.45333E+00 -0.14843E+01 3534 0.655E+00 0.147E+01
DAV: 8 -0.846214469411E+03 0.43945E+00 -0.14091E+00 3435 0.360E+00 0.622E+00
DAV: 9 -0.846124655734E+03 0.89814E-01 -0.71356E-01 3192 0.204E+00 0.136E+00
DAV: 10 -0.846115699432E+03 0.89563E-02 -0.22328E-01 3192 0.115E+00 0.120E+00
DAV: 11 -0.846100147928E+03 0.15552E-01 -0.73600E-02 3714 0.629E-01 0.713E-01
DAV: 12 -0.846091843113E+03 0.83048E-02 -0.14266E-02 3093 0.348E-01 0.388E-01
DAV: 13 -0.846084856708E+03 0.69864E-02 -0.99148E-03 3156 0.404E-01 0.277E-01
DAV: 14 -0.846079960037E+03 0.48967E-02 -0.50365E-03 3570 0.359E-01 0.277E-01
DAV: 15 -0.846080831897E+03 -0.87186E-03 -0.39101E-03 3057 0.120E-01 0.251E-01
DAV: 16 -0.846080557714E+03 0.27418E-03 -0.62037E-04 3084 0.499E-02 0.245E-01
DAV: 17 -0.846080662796E+03 -0.10508E-03 -0.18627E-03 2994 0.713E-02 0.307E-01
DAV: 18 -0.846085807334E+03 -0.51445E-02 -0.86083E-03 3111 0.287E-01 0.385E-01
DAV: 19 -0.846089048835E+03 -0.32415E-02 -0.30867E-03 3246 0.162E-01 0.456E-01
DAV: 20 -0.846092289990E+03 -0.32412E-02 -0.45538E-04 3363 0.131E-01 0.441E-01
DAV: 21 -0.846096437229E+03 -0.41472E-02 -0.73311E-04 4011 0.207E-01 0.405E-01
DAV: 22 -0.846097456109E+03 -0.10189E-02 -0.76348E-04 3228 0.177E-01 0.258E-01
DAV: 23 -0.846098314877E+03 -0.85877E-03 -0.25169E-03 3066 0.186E-01 0.689E-02
DAV: 24 -0.846098807179E+03 -0.49230E-03 -0.74458E-04 3138 0.942E-02 0.812E-02
DAV: 25 -0.846099039789E+03 -0.23261E-03 -0.16053E-04 3210 0.597E-02 0.757E-02
DAV: 26 -0.846099254166E+03 -0.21438E-03 -0.18556E-05 2490 0.527E-02 0.680E-02
DAV: 27 -0.846099796007E+03 -0.54184E-03 -0.23402E-04 4164 0.169E-01 0.998E-02
DAV: 28 -0.846100058216E+03 -0.26221E-03 -0.55129E-04 3399 0.818E-02 0.118E-01
DAV: 29 -0.846100076106E+03 -0.17890E-04 -0.19167E-04 3138 0.247E-02 0.132E-01
DAV: 30 -0.846100066472E+03 0.96331E-05 -0.17306E-06 2004 0.449E-03
1 F= -.84610007E+03 E0= -.84611772E+03 d E =0.529593E-01