iterations/neb0_image06_iter67_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 0.423999088278E+04 0.42400E+04 -0.23863E+05 2892 0.117E+03
DAV: 2 -0.428331087425E+03 -0.46683E+04 -0.45714E+04 3375 0.329E+02
DAV: 3 -0.942506053212E+03 -0.51417E+03 -0.51195E+03 3120 0.117E+02
DAV: 4 -0.954757567178E+03 -0.12252E+02 -0.12206E+02 3192 0.196E+01
DAV: 5 -0.955158760434E+03 -0.40119E+00 -0.40066E+00 3174 0.320E+00 0.812E+01
DAV: 6 -0.847220351141E+03 0.10794E+03 -0.47001E+02 3075 0.347E+01 0.375E+01
DAV: 7 -0.846639070084E+03 0.58128E+00 -0.14794E+01 3507 0.653E+00 0.148E+01
DAV: 8 -0.846298422876E+03 0.34065E+00 -0.14508E+00 3138 0.280E+00 0.583E+00
DAV: 9 -0.846227748677E+03 0.70674E-01 -0.54940E-01 3147 0.167E+00 0.101E+00
DAV: 10 -0.846221477627E+03 0.62711E-02 -0.57544E-02 3147 0.562E-01 0.702E-01
DAV: 11 -0.846214619903E+03 0.68577E-02 -0.20342E-02 3129 0.339E-01 0.333E-01
DAV: 12 -0.846211248055E+03 0.33718E-02 -0.38398E-03 3327 0.211E-01 0.143E-01
DAV: 13 -0.846210606139E+03 0.64192E-03 -0.45920E-03 3111 0.233E-01 0.131E-01
DAV: 14 -0.846214239348E+03 -0.36332E-02 -0.31680E-03 3102 0.144E-01 0.775E-02
DAV: 15 -0.846218914472E+03 -0.46751E-02 -0.10259E-03 3129 0.898E-02 0.413E-02
DAV: 16 -0.846221019575E+03 -0.21051E-02 -0.53722E-04 3129 0.538E-02 0.379E-02
DAV: 17 -0.846222168530E+03 -0.11490E-02 -0.10026E-04 3093 0.209E-02 0.263E-02
DAV: 18 -0.846223683179E+03 -0.15146E-02 -0.10433E-04 2832 0.319E-02 0.117E-02
DAV: 19 -0.846224068481E+03 -0.38530E-03 -0.49423E-05 2823 0.177E-02 0.960E-03
DAV: 20 -0.846224233282E+03 -0.16480E-03 -0.90365E-06 1968 0.720E-03 0.656E-03
DAV: 21 -0.846224314015E+03 -0.80733E-04 -0.33121E-06 1986 0.432E-03 0.361E-03
DAV: 22 -0.846224385484E+03 -0.71468E-04 -0.47752E-06 1968 0.648E-03 0.123E-03
DAV: 23 -0.846224392172E+03 -0.66881E-05 -0.25154E-06 2004 0.309E-03
1 F= -.84622439E+03 E0= -.84622837E+03 d E =0.119337E-01