./iterations/neb0_image09_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 0.423643835840E+04 0.42364E+04 -0.23863E+05 2892 0.117E+03
DAV: 2 -0.427781896193E+03 -0.46642E+04 -0.45642E+04 3366 0.329E+02
DAV: 3 -0.942921093908E+03 -0.51514E+03 -0.51297E+03 3120 0.118E+02
DAV: 4 -0.955218190976E+03 -0.12297E+02 -0.12252E+02 3183 0.196E+01
DAV: 5 -0.955622254832E+03 -0.40406E+00 -0.40352E+00 3183 0.321E+00 0.813E+01
DAV: 6 -0.847634250540E+03 0.10799E+03 -0.47129E+02 3066 0.348E+01 0.376E+01
DAV: 7 -0.847072439824E+03 0.56181E+00 -0.14699E+01 3507 0.626E+00 0.148E+01
DAV: 8 -0.846731072744E+03 0.34137E+00 -0.17759E+00 3255 0.358E+00 0.608E+00
DAV: 9 -0.846650166532E+03 0.80906E-01 -0.69777E-01 3219 0.206E+00 0.159E+00
DAV: 10 -0.846634589965E+03 0.15577E-01 -0.16138E-01 3588 0.127E+00 0.125E+00
DAV: 11 -0.846595985369E+03 0.38605E-01 -0.57557E-02 3453 0.821E-01 0.773E-01
DAV: 12 -0.846602320736E+03 -0.63354E-02 -0.18086E-01 4056 0.104E+00 0.127E+00
DAV: 13 -0.846583451688E+03 0.18869E-01 -0.18034E-01 3606 0.777E-01 0.606E-01
DAV: 14 -0.846576423817E+03 0.70279E-02 -0.40777E-02 3039 0.439E-01 0.294E-01
DAV: 15 -0.846575115294E+03 0.13085E-02 -0.13037E-02 3138 0.310E-01 0.318E-01
DAV: 16 -0.846575459457E+03 -0.34416E-03 -0.75312E-03 3228 0.226E-01 0.390E-01
DAV: 17 -0.846574320182E+03 0.11393E-02 -0.53670E-03 3336 0.184E-01 0.139E-01
DAV: 18 -0.846576445453E+03 -0.21253E-02 -0.19765E-03 3039 0.110E-01 0.851E-02
DAV: 19 -0.846579422677E+03 -0.29772E-02 -0.15301E-03 3201 0.136E-01 0.766E-02
DAV: 20 -0.846582504536E+03 -0.30819E-02 -0.93855E-04 3066 0.745E-02 0.584E-02
DAV: 21 -0.846584539596E+03 -0.20351E-02 -0.34538E-04 3102 0.482E-02 0.344E-02
DAV: 22 -0.846585936300E+03 -0.13967E-02 -0.15009E-04 3093 0.294E-02 0.207E-02
DAV: 23 -0.846586783196E+03 -0.84690E-03 -0.43503E-05 2571 0.202E-02 0.164E-02
DAV: 24 -0.846587211521E+03 -0.42832E-03 -0.45456E-05 2481 0.169E-02 0.140E-02
DAV: 25 -0.846587397345E+03 -0.18582E-03 -0.40676E-05 1977 0.171E-02 0.133E-02
DAV: 26 -0.846587460726E+03 -0.63381E-04 -0.13625E-05 1986 0.716E-03 0.587E-03
DAV: 27 -0.846587490763E+03 -0.30037E-04 -0.30674E-06 1986 0.348E-03 0.487E-03
DAV: 28 -0.846587529713E+03 -0.38950E-04 -0.22877E-06 1950 0.377E-03 0.184E-03
DAV: 29 -0.846587540837E+03 -0.11124E-04 -0.15003E-06 1977 0.308E-03 0.237E-03
DAV: 30 -0.846587544653E+03 -0.38160E-05 -0.84606E-07 1995 0.266E-03
1 F= -.84658754E+03 E0= -.84663733E+03 d E =0.149344E+00