Density of States Queries
Posted: Mon Sep 10, 2007 3:05 pm
In the VASP manual it states that "The density of states (DOS) , is actually determined as the difference of the integrated DOS between two pins". If this is the case then I'm a bit confused as to why my DOSCAR file seems to be missing a peak, where the integrated density of states increases by 0.7 from one pin to the next, but nothing registers on the DOS curve. I could increase the energy resolution but the increase in the integrated DOS suggests that this should be unnecessary. Eg. from my DOSCAR:
1.290 0.0000E+00 0.0000E+00 0.1440E+03 0.1440E+03
1.299 0.0000E+00 0.0000E+00 0.1450E+03 0.1440E+03
The number of spin up electrons/states has increased by one.
I'm also a bit puzzled by the units. In this case the integrated number of electrons/states increases by 0.7 and the size of the peak seems to indicate that there are 5 electrons/states eg:
0.859 0.0000E+00 0.0000E+00 0.1460E+03 0.1460E+03
0.903 0.1330E+03 0.0000E+00 0.1467E+03 0.1460E+03
where 133 * 0.044 ~ 5.8.
Are these related? Am I missing something about the units, or about the method of calculation of DOS.
Thank you in advance for your comments.
1.290 0.0000E+00 0.0000E+00 0.1440E+03 0.1440E+03
1.299 0.0000E+00 0.0000E+00 0.1450E+03 0.1440E+03
The number of spin up electrons/states has increased by one.
I'm also a bit puzzled by the units. In this case the integrated number of electrons/states increases by 0.7 and the size of the peak seems to indicate that there are 5 electrons/states eg:
0.859 0.0000E+00 0.0000E+00 0.1460E+03 0.1460E+03
0.903 0.1330E+03 0.0000E+00 0.1467E+03 0.1460E+03
where 133 * 0.044 ~ 5.8.
Are these related? Am I missing something about the units, or about the method of calculation of DOS.
Thank you in advance for your comments.