iterations/neb0_image02_iter81_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 0.423483218445E+04 0.42348E+04 -0.23866E+05 2892 0.117E+03
DAV: 2 -0.430290297136E+03 -0.46651E+04 -0.45633E+04 3357 0.329E+02
DAV: 3 -0.943359989232E+03 -0.51307E+03 -0.51086E+03 3120 0.117E+02
DAV: 4 -0.955573745842E+03 -0.12214E+02 -0.12168E+02 3183 0.195E+01
DAV: 5 -0.955974578387E+03 -0.40083E+00 -0.40028E+00 3183 0.320E+00 0.813E+01
DAV: 6 -0.847981040063E+03 0.10799E+03 -0.47039E+02 3057 0.347E+01 0.376E+01
DAV: 7 -0.847513695335E+03 0.46734E+00 -0.14412E+01 3534 0.608E+00 0.146E+01
DAV: 8 -0.847176211022E+03 0.33748E+00 -0.96386E-01 3156 0.236E+00 0.592E+00
DAV: 9 -0.847129049966E+03 0.47161E-01 -0.40761E-01 3192 0.151E+00 0.854E-01
DAV: 10 -0.847135572486E+03 -0.65225E-02 -0.72079E-02 3093 0.600E-01 0.596E-01
DAV: 11 -0.847135516326E+03 0.56160E-04 -0.66350E-03 3129 0.207E-01 0.337E-01
DAV: 12 -0.847137046557E+03 -0.15302E-02 -0.70458E-03 3030 0.241E-01 0.118E-01
DAV: 13 -0.847140688564E+03 -0.36420E-02 -0.44764E-03 3210 0.210E-01 0.136E-01
DAV: 14 -0.847144915790E+03 -0.42272E-02 -0.28709E-03 3111 0.140E-01 0.942E-02
DAV: 15 -0.847149747245E+03 -0.48315E-02 -0.11693E-03 3102 0.830E-02 0.345E-02
DAV: 16 -0.847152120469E+03 -0.23732E-02 -0.42254E-04 3129 0.480E-02 0.373E-02
DAV: 17 -0.847153194028E+03 -0.10736E-02 -0.20480E-04 3084 0.351E-02 0.254E-02
DAV: 18 -0.847153917550E+03 -0.72352E-03 -0.30776E-05 2454 0.192E-02 0.134E-02
DAV: 19 -0.847154474627E+03 -0.55708E-03 -0.39192E-05 2688 0.210E-02 0.705E-03
DAV: 20 -0.847154583641E+03 -0.10901E-03 -0.30657E-05 2634 0.144E-02 0.649E-03
DAV: 21 -0.847154619515E+03 -0.35873E-04 -0.35487E-06 1995 0.439E-03 0.578E-03
DAV: 22 -0.847154639060E+03 -0.19546E-04 -0.19227E-06 1995 0.321E-03 0.275E-03
DAV: 23 -0.847154647977E+03 -0.89166E-05 -0.16250E-06 1986 0.311E-03
1 F= -.84715465E+03 E0= -.84715851E+03 d E =0.115958E-01