iterations/neb0_image09_iter31_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 0.423626407701E+04 0.42363E+04 -0.23863E+05 2892 0.117E+03
DAV: 2 -0.426463792683E+03 -0.46627E+04 -0.45624E+04 3357 0.329E+02
DAV: 3 -0.942829667242E+03 -0.51637E+03 -0.51416E+03 3120 0.118E+02
DAV: 4 -0.955212638216E+03 -0.12383E+02 -0.12337E+02 3183 0.197E+01
DAV: 5 -0.955620527716E+03 -0.40789E+00 -0.40735E+00 3192 0.323E+00 0.812E+01
DAV: 6 -0.847665783867E+03 0.10795E+03 -0.47133E+02 3084 0.348E+01 0.376E+01
DAV: 7 -0.847037059068E+03 0.62872E+00 -0.14744E+01 3525 0.640E+00 0.148E+01
DAV: 8 -0.846717773906E+03 0.31929E+00 -0.20322E+00 3183 0.370E+00 0.606E+00
DAV: 9 -0.846622388132E+03 0.95386E-01 -0.73463E-01 3282 0.212E+00 0.143E+00
DAV: 10 -0.846610271136E+03 0.12117E-01 -0.15847E-01 3237 0.107E+00 0.132E+00
DAV: 11 -0.846587034041E+03 0.23237E-01 -0.30663E-02 3651 0.645E-01 0.953E-01
DAV: 12 -0.846566063557E+03 0.20970E-01 -0.41588E-02 4083 0.953E-01 0.972E-01
DAV: 13 -0.846556514891E+03 0.95487E-02 -0.78354E-02 3552 0.477E-01 0.456E-01
DAV: 14 -0.846551655515E+03 0.48594E-02 -0.15957E-02 3093 0.404E-01 0.385E-01
DAV: 15 -0.846551502447E+03 0.15307E-03 -0.29494E-02 3669 0.299E-01 0.348E-01
DAV: 16 -0.846551816074E+03 -0.31363E-03 -0.31645E-02 3345 0.458E-01 0.488E-01
DAV: 17 -0.846548632694E+03 0.31834E-02 -0.11916E-02 3264 0.197E-01 0.199E-01
DAV: 18 -0.846551276547E+03 -0.26439E-02 -0.59661E-03 3030 0.196E-01 0.194E-01
DAV: 19 -0.846553040921E+03 -0.17644E-02 -0.22966E-03 3111 0.153E-01 0.119E-01
DAV: 20 -0.846556646004E+03 -0.36051E-02 -0.32437E-03 3417 0.179E-01 0.182E-01
DAV: 21 -0.846558739956E+03 -0.20940E-02 -0.17651E-03 3084 0.102E-01 0.718E-02
DAV: 22 -0.846560191533E+03 -0.14516E-02 -0.38704E-04 3093 0.416E-02 0.336E-02
DAV: 23 -0.846561260820E+03 -0.10693E-02 -0.13733E-04 3084 0.249E-02 0.283E-02
DAV: 24 -0.846561885032E+03 -0.62421E-03 -0.56309E-05 2652 0.243E-02 0.300E-02
DAV: 25 -0.846562170178E+03 -0.28515E-03 -0.40093E-05 2022 0.205E-02 0.123E-02
DAV: 26 -0.846562374235E+03 -0.20406E-03 -0.25254E-05 2004 0.158E-02 0.973E-03
DAV: 27 -0.846562469140E+03 -0.94904E-04 -0.10547E-05 1977 0.776E-03 0.955E-03
DAV: 28 -0.846562498228E+03 -0.29088E-04 -0.29721E-06 2004 0.371E-03 0.101E-02
DAV: 29 -0.846562527272E+03 -0.29043E-04 -0.34633E-06 1968 0.473E-03 0.396E-03
DAV: 30 -0.846562535805E+03 -0.85336E-05 -0.23381E-06 1995 0.327E-03
1 F= -.84656254E+03 E0= -.84661191E+03 d E =0.148110E+00