iterations/neb0_image03_iter84_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 0.423648366852E+04 0.42365E+04 -0.23868E+05 2892 0.117E+03
DAV: 2 -0.431459320058E+03 -0.46679E+04 -0.45674E+04 3372 0.329E+02
DAV: 3 -0.943284883252E+03 -0.51183E+03 -0.50963E+03 3120 0.117E+02
DAV: 4 -0.955434861297E+03 -0.12150E+02 -0.12105E+02 3183 0.195E+01
DAV: 5 -0.955834001849E+03 -0.39914E+00 -0.39863E+00 3210 0.319E+00 0.813E+01
DAV: 6 -0.847863710192E+03 0.10797E+03 -0.47024E+02 3057 0.347E+01 0.376E+01
DAV: 7 -0.847397497259E+03 0.46621E+00 -0.14402E+01 3534 0.609E+00 0.146E+01
DAV: 8 -0.847062653310E+03 0.33484E+00 -0.96139E-01 3174 0.236E+00 0.593E+00
DAV: 9 -0.847016124553E+03 0.46529E-01 -0.40619E-01 3192 0.151E+00 0.854E-01
DAV: 10 -0.847022765692E+03 -0.66411E-02 -0.72690E-02 3111 0.606E-01 0.595E-01
DAV: 11 -0.847022784278E+03 -0.18585E-04 -0.67094E-03 3120 0.209E-01 0.337E-01
DAV: 12 -0.847024317080E+03 -0.15328E-02 -0.69016E-03 3057 0.239E-01 0.118E-01
DAV: 13 -0.847028085526E+03 -0.37684E-02 -0.44632E-03 3255 0.210E-01 0.134E-01
DAV: 14 -0.847032413684E+03 -0.43282E-02 -0.29141E-03 3075 0.142E-01 0.932E-02
DAV: 15 -0.847036955421E+03 -0.45417E-02 -0.10625E-03 3147 0.803E-02 0.331E-02
DAV: 16 -0.847039406580E+03 -0.24512E-02 -0.43535E-04 3093 0.481E-02 0.364E-02
DAV: 17 -0.847040514780E+03 -0.11082E-02 -0.20276E-04 3084 0.355E-02 0.250E-02
DAV: 18 -0.847041224444E+03 -0.70966E-03 -0.30737E-05 2427 0.193E-02 0.134E-02
DAV: 19 -0.847041782279E+03 -0.55784E-03 -0.40216E-05 2697 0.210E-02 0.678E-03
DAV: 20 -0.847041896623E+03 -0.11434E-03 -0.29809E-05 2625 0.142E-02 0.657E-03
DAV: 21 -0.847041933837E+03 -0.37214E-04 -0.36543E-06 2004 0.451E-03 0.581E-03
DAV: 22 -0.847041952082E+03 -0.18244E-04 -0.19735E-06 1995 0.316E-03 0.278E-03
DAV: 23 -0.847041960248E+03 -0.81661E-05 -0.16415E-06 1986 0.299E-03
1 F= -.84704196E+03 E0= -.84704583E+03 d E =0.115959E-01