how to get the d-dos?

Posted on : April 08, 2007 (Sun) 10:32:03

by zhoul

Dear All:
As a beginer with AKAIKKR,I've got some trouble with the dos calculation.
How can I get the d-dos while I've already got the t-dos ?
Thank you.

Re:how to get the d-dos?

Posted on : April 08, 2007 (Sun) 10:50:22

by H. Akai

In the output obtained by DOS mode, look at the blocks starting with "DOS of component #".
Here # is a number indicating the component atom. The first column of the output in this block is
the energy relative to the Fermi energy, the second column is s-DOS,
the third p-DOS, the forth one d-DOS, etc. The number of columns
thus depends on the L_max specified by the input.

Re^2:how to get the d-dos?

Posted on : April 08, 2007 (Sun) 18:00:54

by zhoul

Dear Sir :
Thank you so much for your help.
But how can I get a graphic results of each #-dos (like d-dos).
Besides I've got some trouble changing those parameters.
When I changed the parameters in " specx.f" to suit for lager system,and recompiled it,there were always errors.

The following are quoted from "specx.f" :

" c--- sample for natm=4, ncmpmx and msizmx are not unique.
c-- & (natmmx=4, ncmpmx=4, msizmx=36, mxlmx=4, nk1x=250, nk3x=21,
c-- & msex=201, ngmx=15, nrpmx=250, ngpmx=250, npmx=200, msr=400)
c--- sample for natm=16, ncmpmx and msizmx are not unique.
& (natmmx=16, ncmpmx=5, msizmx=72, mxlmx=3, nk1x=20, nk3x=21,
& msex=201, ngmx=15, nrpmx=250, ngpmx=250, npmx=200, msr=400) "


>In the output obtained by DOS mode, look at the blocks starting with "DOS of component #".
>Here # is a number indicating the component atom. The first column of the output in this block is
>the energy relative to the Fermi energy, the second column is s-DOS,
>the third p-DOS, the forth one d-DOS, etc. The number of columns
>thus depends on the L_max specified by the input.