I wanted to get 3D image of FCC lattice, I got epsilon.h5 to run mpb with diamond.ctl file in the mpb-ctl/example directory, just substituted geometry as simlple one sphere centered in origin, radius was sqrt 0.125, as below :
(set! geometry (list (make sphere (center 0) (radius (sqrt 0.125)) (material diel)))) I cannot get retangular cell image with mpb-data -r -m 1 , I used following command : mpb-data -r -e 1,0,0 -m 2 -n 128 episilon.h5 h5tovtk -d data-new episilon.h5 and I used paraview to view vtk file. But image I got was as following, length along y and z axis was not multipled. And I cound not get proper image with -m 1, but following image. Finally I tried with -r -e 1,0,0 -x 1 -y 2 -z 2, I got following result image. I cannot understand that 'abnormal' two behaviors : I knew -m is equal to -x 2 -y 2 -z 2 and why the result of -m 2 is not a cube but a retangular parallelpiped, and the result of -x 1 -y 2 -z 2 is cube. And I tried another possible options, with following : -r -e 1,0,0 -e 0,1,0 -e 0,0,1 -x 1 -y 2 -z 2 the result was as below : I think the result should be no difference with third one. but It was not. why? First of all, What can I do to get proper 3D image of FCC cell? _______________________________________________ mpb-discuss mailing list [email protected] http://ab-initio.mit.edu/cgi-bin/mailman/listinfo/mpb-discuss
