iterations/neb0_image08_iter57_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 0.423677448871E+04 0.42368E+04 -0.23863E+05 2892 0.117E+03
DAV: 2 -0.428189481145E+03 -0.46650E+04 -0.45657E+04 3369 0.329E+02
DAV: 3 -0.942870040992E+03 -0.51468E+03 -0.51250E+03 3120 0.118E+02
DAV: 4 -0.955128945924E+03 -0.12259E+02 -0.12213E+02 3183 0.196E+01
DAV: 5 -0.955531658571E+03 -0.40271E+00 -0.40216E+00 3183 0.321E+00 0.813E+01
DAV: 6 -0.847586017985E+03 0.10795E+03 -0.47119E+02 3084 0.348E+01 0.376E+01
DAV: 7 -0.846952803314E+03 0.63321E+00 -0.14798E+01 3516 0.644E+00 0.148E+01
DAV: 8 -0.846653580637E+03 0.29922E+00 -0.20191E+00 3174 0.361E+00 0.607E+00
DAV: 9 -0.846573204667E+03 0.80376E-01 -0.83714E-01 3552 0.231E+00 0.154E+00
DAV: 10 -0.846530569708E+03 0.42635E-01 -0.16726E-01 3318 0.102E+00 0.135E+00
DAV: 11 -0.846501868447E+03 0.28701E-01 -0.67288E-02 3462 0.910E-01 0.119E+00
DAV: 12 -0.846489470137E+03 0.12398E-01 -0.13874E-01 3849 0.845E-01 0.101E+00
DAV: 13 -0.846484761026E+03 0.47091E-02 -0.65242E-02 3570 0.538E-01 0.617E-01
DAV: 14 -0.846480980284E+03 0.37807E-02 -0.85580E-02 3660 0.616E-01 0.713E-01
DAV: 15 -0.846474455996E+03 0.65243E-02 -0.31131E-02 3651 0.315E-01 0.359E-01
DAV: 16 -0.846474429966E+03 0.26030E-04 -0.21166E-02 3246 0.409E-01 0.424E-01
DAV: 17 -0.846472108740E+03 0.23212E-02 -0.70291E-03 3048 0.200E-01 0.271E-01
DAV: 18 -0.846473473417E+03 -0.13647E-02 -0.75786E-03 3201 0.207E-01 0.223E-01
DAV: 19 -0.846474816092E+03 -0.13427E-02 -0.31324E-03 3156 0.151E-01 0.119E-01
DAV: 20 -0.846477776925E+03 -0.29608E-02 -0.23322E-03 3066 0.120E-01 0.966E-02
DAV: 21 -0.846480588126E+03 -0.28112E-02 -0.74991E-04 3102 0.696E-02 0.848E-02
DAV: 22 -0.846482118384E+03 -0.15303E-02 -0.29367E-04 3093 0.366E-02 0.650E-02
DAV: 23 -0.846483601306E+03 -0.14829E-02 -0.17553E-04 3021 0.298E-02 0.520E-02
DAV: 24 -0.846484503126E+03 -0.90182E-03 -0.14242E-04 2994 0.315E-02 0.229E-02
DAV: 25 -0.846484934272E+03 -0.43115E-03 -0.85085E-05 2850 0.267E-02 0.238E-02
DAV: 26 -0.846485191277E+03 -0.25700E-03 -0.51494E-05 2283 0.163E-02 0.861E-03
DAV: 27 -0.846485325059E+03 -0.13378E-03 -0.14090E-05 1977 0.104E-02 0.846E-03
DAV: 28 -0.846485391665E+03 -0.66606E-04 -0.65187E-06 1977 0.667E-03 0.576E-03
DAV: 29 -0.846485425100E+03 -0.33435E-04 -0.46590E-06 1959 0.537E-03 0.304E-03
DAV: 30 -0.846485434359E+03 -0.92586E-05 -0.18680E-06 2004 0.322E-03
1 F= -.84648543E+03 E0= -.84653523E+03 d E =0.149377E+00