[CPMD-list] help, the meaning of LDOS

[Axel Kohlmeyer]

On Mon, 5 Dec 2005, [gb2312] Shangyi Ma wrote:

SM> Dear axel:

SM>      Thanks for your reply! 

SM>      I check the keywords LDOS which's related with DOS in the manual and can't understand its explains clearly!
SM>      It says:

SM>     "LDOS : Calculate the layer projected density of states. The
SM> number of layers is read from the nest line ". But I don't know
SM> what's the meaning of the letter "L" , it means "local" or "layer"?

layer. you even quoted the sentence right above your question:
 calculate the _L_ayer projected _D_ensity _O_f _S_tates: = LDOS.

SM> And what's the meaning of "layer" in the explanation "The number of
SM> layers ..."? What information can we get from the LDOS in general?

you are about to learn a valueable lesson in using CPMD:
if the manual does not provide the answer, have a look at 
the source code. so load the file ldos.F into your favorate 
text editor and try to figure out, what the code is doing. 
as you can see, the resulting file is the DOS projected on
the electronic density written out in a loop over k-points, 
states, and 2d-planes (=layers) of the 3d-real space density 
grid.

if you want something else, you most likely will have to
program it. in that case, the file ldos.F may serve as a
starting point.

axel.
SM>      Thanks in advance!
SM>      Best regards!
SM>      shyma

-- 
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Axel Kohlmeyer   akohlmey at cmm.chem.upenn.edu   http://www.cmm.upenn.edu
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