./iterations/neb0_image03_iter25_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 0.423224224203E+04 0.42322E+04 -0.23863E+05 2892 0.117E+03
DAV: 2 -0.428017017710E+03 -0.46603E+04 -0.45621E+04 3348 0.329E+02
DAV: 3 -0.942639610229E+03 -0.51462E+03 -0.51237E+03 3120 0.118E+02
DAV: 4 -0.954992902692E+03 -0.12353E+02 -0.12306E+02 3183 0.196E+01
DAV: 5 -0.955400126942E+03 -0.40722E+00 -0.40666E+00 3183 0.322E+00 0.812E+01
DAV: 6 -0.847297602495E+03 0.10810E+03 -0.47101E+02 3057 0.347E+01 0.376E+01
DAV: 7 -0.846828010534E+03 0.46959E+00 -0.14329E+01 3534 0.609E+00 0.146E+01
DAV: 8 -0.846496826391E+03 0.33118E+00 -0.95813E-01 3156 0.238E+00 0.594E+00
DAV: 9 -0.846454288127E+03 0.42538E-01 -0.41071E-01 3192 0.154E+00 0.857E-01
DAV: 10 -0.846461183570E+03 -0.68954E-02 -0.74787E-02 3111 0.615E-01 0.603E-01
DAV: 11 -0.846461040569E+03 0.14300E-03 -0.67006E-03 3102 0.208E-01 0.348E-01
DAV: 12 -0.846462041029E+03 -0.10005E-02 -0.68022E-03 3048 0.244E-01 0.119E-01
DAV: 13 -0.846465227573E+03 -0.31865E-02 -0.44346E-03 3228 0.216E-01 0.134E-01
DAV: 14 -0.846469247613E+03 -0.40200E-02 -0.30602E-03 3093 0.147E-01 0.939E-02
DAV: 15 -0.846473703950E+03 -0.44563E-02 -0.11197E-03 3111 0.858E-02 0.355E-02
DAV: 16 -0.846476101374E+03 -0.23974E-02 -0.42192E-04 3093 0.494E-02 0.378E-02
DAV: 17 -0.846477204894E+03 -0.11035E-02 -0.24990E-04 3111 0.389E-02 0.260E-02
DAV: 18 -0.846477867101E+03 -0.66221E-03 -0.33154E-05 2499 0.202E-02 0.141E-02
DAV: 19 -0.846478440447E+03 -0.57335E-03 -0.42340E-05 2733 0.218E-02 0.691E-03
DAV: 20 -0.846478541033E+03 -0.10059E-03 -0.28019E-05 2526 0.134E-02 0.626E-03
DAV: 21 -0.846478585931E+03 -0.44897E-04 -0.34890E-06 1986 0.467E-03 0.538E-03
DAV: 22 -0.846478610005E+03 -0.24075E-04 -0.22557E-06 1995 0.361E-03 0.253E-03
DAV: 23 -0.846478618953E+03 -0.89472E-05 -0.16510E-06 1986 0.319E-03
1 F= -.84647862E+03 E0= -.84648248E+03 d E =0.115959E-01