iterations/neb0_image09_iter33_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 0.423611860448E+04 0.42361E+04 -0.23862E+05 2892 0.117E+03
DAV: 2 -0.426455906950E+03 -0.46626E+04 -0.45622E+04 3357 0.329E+02
DAV: 3 -0.942808021645E+03 -0.51635E+03 -0.51415E+03 3120 0.118E+02
DAV: 4 -0.955192160248E+03 -0.12384E+02 -0.12339E+02 3183 0.197E+01
DAV: 5 -0.955599824475E+03 -0.40766E+00 -0.40712E+00 3183 0.323E+00 0.812E+01
DAV: 6 -0.847659897049E+03 0.10794E+03 -0.47118E+02 3084 0.348E+01 0.376E+01
DAV: 7 -0.847050138811E+03 0.60976E+00 -0.14731E+01 3525 0.637E+00 0.148E+01
DAV: 8 -0.846727053569E+03 0.32309E+00 -0.20214E+00 3183 0.372E+00 0.606E+00
DAV: 9 -0.846632231076E+03 0.94822E-01 -0.71165E-01 3255 0.208E+00 0.150E+00
DAV: 10 -0.846625697474E+03 0.65336E-02 -0.16966E-01 3435 0.122E+00 0.130E+00
DAV: 11 -0.846596287201E+03 0.29410E-01 -0.36005E-02 3453 0.699E-01 0.867E-01
DAV: 12 -0.846576725972E+03 0.19561E-01 -0.66031E-02 4056 0.767E-01 0.727E-01
DAV: 13 -0.846568338562E+03 0.83874E-02 -0.46728E-02 3453 0.498E-01 0.461E-01
DAV: 14 -0.846563993525E+03 0.43450E-02 -0.15769E-02 3255 0.304E-01 0.245E-01
DAV: 15 -0.846565940376E+03 -0.19469E-02 -0.23782E-02 3390 0.449E-01 0.586E-01
DAV: 16 -0.846561018774E+03 0.49216E-02 -0.11984E-02 3147 0.240E-01 0.196E-01
DAV: 17 -0.846562211648E+03 -0.11929E-02 -0.50128E-03 3012 0.157E-01 0.131E-01
DAV: 18 -0.846563979392E+03 -0.17677E-02 -0.22382E-03 3354 0.174E-01 0.976E-02
DAV: 19 -0.846567538717E+03 -0.35593E-02 -0.25547E-03 3048 0.126E-01 0.117E-01
DAV: 20 -0.846570219455E+03 -0.26807E-02 -0.84820E-04 3102 0.745E-02 0.658E-02
DAV: 21 -0.846571731881E+03 -0.15124E-02 -0.48498E-04 3129 0.606E-02 0.607E-02
DAV: 22 -0.846573156782E+03 -0.14249E-02 -0.31670E-04 3093 0.450E-02 0.299E-02
DAV: 23 -0.846574159567E+03 -0.10028E-02 -0.11751E-04 2931 0.267E-02 0.204E-02
DAV: 24 -0.846574615791E+03 -0.45622E-03 -0.48668E-05 2553 0.191E-02 0.122E-02
DAV: 25 -0.846574958700E+03 -0.34291E-03 -0.22761E-05 1995 0.149E-02 0.102E-02
DAV: 26 -0.846575150748E+03 -0.19205E-03 -0.11169E-05 1995 0.926E-03 0.601E-03
DAV: 27 -0.846575201365E+03 -0.50617E-04 -0.74371E-06 1977 0.705E-03 0.321E-03
DAV: 28 -0.846575229543E+03 -0.28178E-04 -0.24701E-06 1986 0.432E-03 0.376E-03
DAV: 29 -0.846575243096E+03 -0.13553E-04 -0.14898E-06 1977 0.288E-03 0.191E-03
DAV: 30 -0.846575248912E+03 -0.58156E-05 -0.84314E-07 1968 0.225E-03
1 F= -.84657525E+03 E0= -.84662458E+03 d E =0.147994E+00