Hi, I am trying to understand and use the epsilon-input-file function in mpb. More specifically, I would like to compute the bands using a h5 in cartesian units. To give it a try, I run the diamond.ctl and then reuse the epsilon.h5 outputted... the bands I obtain are the same probably within numerical error. Then if I use mpb-data -r epsilon.h5 to convert it to rectangular basis, and rerun then mpb crashes with
ERROR: non positive-definite dielectric tensor CHECK failure on line 421 of mpb.c: invalid dielectric function I know I should probably use a combination of cartesian->lattice functions somehow but I am confused on how to enable this calculation using the epsilon file in cartesian units. Could someone help me figure out the changes necessary to make to the diamon.ctl example file in order to obtain the right results with the rectangular epsilon.h5 file? Best regards, Nic _______________________________________________ mpb-discuss mailing list mpb-discuss@ab-initio.mit.edu http://ab-initio.mit.edu/cgi-bin/mailman/listinfo/mpb-discuss
