[Pw_forum] periodic cells for examples stm and 12

Goranka Bilalbegovic goranka.bilalbegovic at zg.htnet.hr
Tue Apr 13 21:38:46 CEST 2004


I was looking at input files in the examples using pwi2xsf.sh and 
XCrySDen option for representation of several periodic unit cells. I do 
not understand images for two inputs.

(1) STM example, AlAs110re.scf.in
One cell  looks OK, but the option to see 2 cells along x gives only one 
part of the initial cell attached, and then only this part repeats for 
3,4... cells.

(2) example 12, AlwireH.scf.in
For this example,  I do not understand an image for one cell. For pure 
Al wire there are 4 chains in the image of one cell, and for wire with 
an impurity there are 2 pure Al chains and 2 chains with H atoms. Then 
cell for an impurity repeats along x  in a way I am not able to connect 
with periodic images of one wire with an impurity.

Thanks for help.
Best regards,

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