[Pw_forum] ldos and pdos
barfi koa
barfi.koa at gmail.com
Mon Sep 6 14:26:10 CEST 2010
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
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