iterations/neb0_image05_iter41_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 0.424033050671E+04 0.42403E+04 -0.23861E+05 2892 0.117E+03
DAV: 2 -0.425135823890E+03 -0.46655E+04 -0.45702E+04 3351 0.329E+02
DAV: 3 -0.941818109588E+03 -0.51668E+03 -0.51439E+03 3120 0.118E+02
DAV: 4 -0.954227804412E+03 -0.12410E+02 -0.12363E+02 3174 0.196E+01
DAV: 5 -0.954636106079E+03 -0.40830E+00 -0.40774E+00 3183 0.322E+00 0.811E+01
DAV: 6 -0.846624386753E+03 0.10801E+03 -0.46980E+02 3048 0.347E+01 0.375E+01
DAV: 7 -0.846139320500E+03 0.48507E+00 -0.14535E+01 3534 0.609E+00 0.146E+01
DAV: 8 -0.845773851187E+03 0.36547E+00 -0.97638E-01 3165 0.239E+00 0.595E+00
DAV: 9 -0.845692730051E+03 0.81121E-01 -0.42961E-01 3183 0.153E+00 0.873E-01
DAV: 10 -0.845679539224E+03 0.13191E-01 -0.72717E-02 3120 0.686E-01 0.813E-01
DAV: 11 -0.845667896880E+03 0.11642E-01 -0.15486E-02 3129 0.323E-01 0.676E-01
DAV: 12 -0.845652965838E+03 0.14931E-01 -0.62412E-03 4029 0.389E-01 0.824E-01
DAV: 13 -0.845660466284E+03 -0.75004E-02 -0.28557E-03 3336 0.312E-01 0.652E-01
DAV: 14 -0.845657533962E+03 0.29323E-02 -0.14209E-03 3759 0.486E-01 0.359E-01
DAV: 15 -0.845655623413E+03 0.19105E-02 -0.10251E-02 3183 0.381E-01 0.277E-01
DAV: 16 -0.845656304892E+03 -0.68148E-03 -0.34521E-03 3426 0.393E-01 0.256E-01
DAV: 17 -0.845659619335E+03 -0.33144E-02 -0.41926E-03 3291 0.325E-01 0.218E-01
DAV: 18 -0.845666256097E+03 -0.66368E-02 -0.27277E-03 4029 0.482E-01 0.331E-01
DAV: 19 -0.845675223111E+03 -0.89670E-02 -0.56862E-03 4245 0.630E-01 0.361E-01
DAV: 20 -0.845678448246E+03 -0.32251E-02 -0.10300E-02 3129 0.227E-01 0.448E-01
DAV: 21 -0.845679762127E+03 -0.13139E-02 -0.13235E-03 3075 0.836E-02 0.481E-01
DAV: 22 -0.845679750022E+03 0.12105E-04 -0.22435E-04 3093 0.549E-02 0.501E-01
DAV: 23 -0.845673099048E+03 0.66510E-02 -0.33500E-03 4380 0.770E-01 0.539E-01
DAV: 24 -0.845669777301E+03 0.33217E-02 -0.52453E-03 3930 0.413E-01 0.516E-01
DAV: 25 -0.845670720008E+03 -0.94271E-03 -0.36755E-03 3075 0.101E-01 0.489E-01
DAV: 26 -0.845670080452E+03 0.63956E-03 -0.57506E-05 3066 0.108E-01 0.483E-01
DAV: 27 -0.845662881029E+03 0.71994E-02 -0.59964E-03 4533 0.851E-01 0.407E-01
DAV: 28 -0.845663841976E+03 -0.96095E-03 -0.96165E-03 3102 0.143E-01 0.319E-01
DAV: 29 -0.845665309925E+03 -0.14679E-02 -0.18921E-04 3741 0.130E-01 0.313E-01
DAV: 30 -0.845665919336E+03 -0.60941E-03 -0.50230E-04 3057 0.545E-02 0.329E-01
DAV: 31 -0.845668166504E+03 -0.22472E-02 -0.11993E-04 3948 0.183E-01 0.286E-01
DAV: 32 -0.845665884750E+03 0.22818E-02 -0.12168E-05 4047 0.270E-01 0.318E-01
DAV: 33 -0.845665000701E+03 0.88405E-03 -0.56160E-04 3300 0.101E-01 0.342E-01
DAV: 34 -0.845664807706E+03 0.19299E-03 -0.35252E-04 3147 0.352E-02 0.333E-01
DAV: 35 -0.845664776605E+03 0.31101E-04 -0.55774E-06 1950 0.734E-03 0.339E-01
DAV: 36 -0.845665570971E+03 -0.79437E-03 -0.18239E-04 3183 0.437E-02 0.361E-01
DAV: 37 -0.845665210391E+03 0.36058E-03 -0.36395E-05 3012 0.351E-02 0.382E-01
DAV: 38 -0.845665327212E+03 -0.11682E-03 -0.54300E-05 3057 0.147E-02 0.404E-01
DAV: 39 -0.845665304393E+03 0.22818E-04 -0.80720E-06 2031 0.913E-03 0.415E-01
DAV: 40 -0.845665673124E+03 -0.36873E-03 -0.71223E-05 2895 0.172E-02 0.434E-01
DAV: 41 -0.845665571431E+03 0.10169E-03 -0.14025E-05 1986 0.190E-02 0.451E-01
DAV: 42 -0.845665382194E+03 0.18924E-03 -0.10488E-04 3048 0.257E-02 0.414E-01
DAV: 43 -0.845665409018E+03 -0.26824E-04 -0.73661E-06 1959 0.521E-03 0.412E-01
DAV: 44 -0.845665302632E+03 0.10639E-03 -0.69566E-06 1797 0.613E-03 0.407E-01
DAV: 45 -0.845665186112E+03 0.11652E-03 -0.13478E-05 1923 0.750E-03 0.400E-01
DAV: 46 -0.845664983106E+03 0.20301E-03 -0.49412E-05 2832 0.136E-02 0.386E-01
DAV: 47 -0.845665193136E+03 -0.21003E-03 -0.20903E-05 2175 0.124E-02 0.392E-01
DAV: 48 -0.845665401137E+03 -0.20800E-03 -0.19494E-06 1959 0.162E-02 0.386E-01
DAV: 49 -0.845668505147E+03 -0.31040E-02 -0.22171E-04 4497 0.275E-01 0.327E-01
DAV: 50 -0.845669084236E+03 -0.57909E-03 -0.92079E-04 3174 0.100E-01 0.315E-01
DAV: 51 -0.845669312610E+03 -0.22837E-03 -0.41157E-05 3228 0.791E-02 0.288E-01
DAV: 52 -0.845669557811E+03 -0.24520E-03 -0.10421E-04 4137 0.128E-01 0.237E-01
DAV: 53 -0.845669932414E+03 -0.37460E-03 -0.17369E-04 3723 0.102E-01 0.212E-01
DAV: 54 -0.845670511741E+03 -0.57933E-03 -0.10243E-04 3921 0.118E-01 0.210E-01
DAV: 55 -0.845671421648E+03 -0.90991E-03 -0.35130E-04 4245 0.151E-01 0.233E-01
DAV: 56 -0.845671460990E+03 -0.39342E-04 -0.73634E-04 3039 0.477E-02 0.263E-01
DAV: 57 -0.845671417469E+03 0.43521E-04 -0.14924E-05 1950 0.785E-03 0.258E-01
DAV: 58 -0.845671498112E+03 -0.80643E-04 -0.11229E-06 1986 0.108E-02 0.259E-01
DAV: 59 -0.845672212904E+03 -0.71479E-03 -0.48261E-05 3066 0.101E-01 0.273E-01
DAV: 60 -0.845672615852E+03 -0.40295E-03 -0.31432E-04 3156 0.481E-02 0.298E-01
DAV: 61 -0.845672459908E+03 0.15594E-03 -0.48630E-05 2967 0.221E-02 0.301E-01
DAV: 62 -0.845672313663E+03 0.14625E-03 -0.91870E-06 1986 0.166E-02 0.296E-01
DAV: 63 -0.845672119902E+03 0.19376E-03 -0.29684E-05 2526 0.222E-02 0.286E-01
DAV: 64 -0.845671646692E+03 0.47321E-03 -0.15291E-05 2364 0.651E-02 0.276E-01
DAV: 65 -0.845670771583E+03 0.87511E-03 -0.28628E-04 4227 0.119E-01 0.248E-01
DAV: 66 -0.845670191348E+03 0.58024E-03 -0.52943E-04 3975 0.968E-02 0.214E-01
DAV: 67 -0.845669974471E+03 0.21688E-03 -0.25051E-04 3120 0.516E-02 0.198E-01
DAV: 68 -0.845669981196E+03 -0.67257E-05 -0.49001E-05 2850 0.125E-02
1 F= -.84566998E+03 E0= -.84568884E+03 d E =0.565887E-01