Dear PWScf Users I have read the forum (about example 08) but I have confused the definition and meaning of dosup(E), dosdw(E) , Int dos(E), ldosup(E), ldosdw(E) , pdosup(E), pdosdw(E). I would appreciate if one explains them more clearly. Is up/dw related to spin up and down electrons ? If one adds dosup(E) to dosdw(E) what if the result means ? in the latter case what does Int dos(E) mean ? what is the difference between ldos and pdos in below PDOS section and in which way I can ascribe them to d(xy) , d(xz) and ... orbitals ? The results in the below are some parts of example 08 of Quantum Espresso:
DOS: # E (eV) dosup(E) dosdw(E) Int dos(E) 5.749 0.0000E+00 0.0000E+00 0.0000E+00 5.849 0.9326E-03 0.4523E-03 0.1385E-03 5.949 0.3730E-02 0.2683E-02 0.7799E-03 6.049 0.1327E-01 0.6778E-02 0.2785E-02 6.149 0.1422E-01 0.1860E-01 0.6067E-02 PDOS: # E (eV) ldosup(E) ldosdw(E) pdosup(E) pdosdw(E) pdosup(E) pdosdw(E) pdosup(E) pdosdw(E) pdosup(E) pdosdw(E) pdosup(E) pdosdw(E) 5.000 -0.280E-10 -0.109E-10 -0.933E-12 -0.348E-12 -0.872E-11 -0.338E-11 -0.872E-11 -0.338E-11 -0.933E-12 -0.348E-12 -0.872E-11 -0.338E-11 5.100 -0.328E-09 -0.139E-09 -0.142E-10 -0.579E-11 -0.999E-10 -0.424E-10 -0.999E-10 -0.424E-10 -0.142E-10 -0.579E-11 -0.999E-10 -0.424E-10 5.200 -0.285E-08 -0.132E-08 -0.160E-09 -0.716E-10 -0.844E-09 -0.394E-09 -0.844E-09 -0.394E-09 -0.160E-09 -0.716E-10 -0.844E-09 -0.394E-09 5.300 -0.183E-07 -0.933E-08 -0.134E-08 -0.655E-09 -0.519E-08 -0.267E-08 -0.519E-08 -0.267E-08 -0.134E-08 -0.655E-09 -0.519E-08 -0.267E-08 5.400 -0.844E-07 -0.478E-07 -0.811E-08 -0.439E-08 -0.227E-07 -0.130E-07 -0.227E-07 -0.130E-07 -0.811E-08 -0.439E-08 -0.227E-07 -0.130E-07 5.500 -0.271E-06 -0.173E-06 -0.349E-07 -0.210E-07 -0.670E-07 -0.436E-07 -0.670E-07 -0.436E-07 -0.349E-07 -0.210E-07 -0.670E-07 -0.436E-07 5.600 -0.546E-06 -0.411E-06 -0.101E-06 -0.693E-07 -0.114E-06 -0.907E-07 -0.114E-06 -0.907E-07 -0.101E-06 -0.693E-07 -0.114E-06 -0.907E-07 Sincerely Yours B. Koa -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100906/29629830/attachment.htm
