iterations/neb0_image04_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 0.423784267689E+04 0.42378E+04 -0.23868E+05 2892 0.117E+03
DAV: 2 -0.428666994978E+03 -0.46665E+04 -0.45702E+04 3357 0.329E+02
DAV: 3 -0.942795147378E+03 -0.51413E+03 -0.51188E+03 3120 0.117E+02
DAV: 4 -0.955115647952E+03 -0.12321E+02 -0.12274E+02 3183 0.196E+01
DAV: 5 -0.955520962748E+03 -0.40531E+00 -0.40475E+00 3201 0.322E+00 0.813E+01
DAV: 6 -0.847400908953E+03 0.10812E+03 -0.47053E+02 3066 0.347E+01 0.376E+01
DAV: 7 -0.846940140344E+03 0.46077E+00 -0.14458E+01 3534 0.609E+00 0.146E+01
DAV: 8 -0.846608297780E+03 0.33184E+00 -0.96091E-01 3165 0.236E+00 0.594E+00
DAV: 9 -0.846561825019E+03 0.46473E-01 -0.40700E-01 3192 0.151E+00 0.855E-01
DAV: 10 -0.846567538755E+03 -0.57137E-02 -0.74428E-02 3111 0.609E-01 0.599E-01
DAV: 11 -0.846566826415E+03 0.71234E-03 -0.65556E-03 3120 0.207E-01 0.348E-01
DAV: 12 -0.846567348781E+03 -0.52237E-03 -0.73370E-03 3057 0.246E-01 0.121E-01
DAV: 13 -0.846570376753E+03 -0.30280E-02 -0.44520E-03 3237 0.213E-01 0.138E-01
DAV: 14 -0.846574405722E+03 -0.40290E-02 -0.30600E-03 3084 0.147E-01 0.981E-02
DAV: 15 -0.846579048745E+03 -0.46430E-02 -0.10890E-03 3129 0.861E-02 0.341E-02
DAV: 16 -0.846581647031E+03 -0.25983E-02 -0.50276E-04 3084 0.527E-02 0.381E-02
DAV: 17 -0.846582768372E+03 -0.11213E-02 -0.22135E-04 3111 0.377E-02 0.254E-02
DAV: 18 -0.846583437594E+03 -0.66922E-03 -0.31667E-05 2463 0.188E-02 0.136E-02
DAV: 19 -0.846584060871E+03 -0.62328E-03 -0.39844E-05 2661 0.214E-02 0.725E-03
DAV: 20 -0.846584170426E+03 -0.10956E-03 -0.31014E-05 2688 0.139E-02 0.610E-03
DAV: 21 -0.846584216191E+03 -0.45765E-04 -0.31528E-06 1995 0.444E-03 0.551E-03
DAV: 22 -0.846584241018E+03 -0.24827E-04 -0.20733E-06 1968 0.336E-03 0.251E-03
DAV: 23 -0.846584249275E+03 -0.82573E-05 -0.15798E-06 1986 0.295E-03
1 F= -.84658425E+03 E0= -.84658811E+03 d E =0.115959E-01