Hi, in your ctl.file, you have to do something like that: (define-param k-interp 9) ; number of k points to interpolate, then you will got in the out-put file something like that; Initializing dielectric function... 31 k-points: (0,0,0) (0.05,0,0) (0.1,0,0) (0.15,0,0) (0.2,0,0) (0.25,0,0) (0.3,0,0) (0.35,0,0) (0.4,0,0) (0.45,0,0) (0.5,0,0) (0.5,0.05,0) (0.5,0.1,0) (0.5,0.15,0) (0.5,0.2,0) (0.5,0.25,0) (0.5,0.3,0) (0.5,0.35,0) (0.5,0.4,0) (0.5,0.45,0) (0.5,0.5,0) (0.45,0.45,0) (0.4,0.4,0) (0.35,0.35,0) (0.3,0.3,0) (0.25,0.25,0) (0.2,0.2,0) (0.15,0.15,0) (0.1,0.1,0) (0.05,0.05,0) (0,0,0) with regards
--- On Thu, 3/10/11, [email protected] <[email protected]> wrote: From: [email protected] <[email protected]> Subject: [MPB-discuss] [email protected] (Number of k points) To: [email protected] Date: Thursday, March 10, 2011, 9:32 AM Hey there everyone, do you know how to change the number ofBloch wavevectors to compute the bands at? If I use: (set! k-points (list (vector3 0 0 0) ; Gamma (vector3 0.5 0 0) ; X (vector3 0.5 0.5 0); M (vector3 0 0 0))) ; Gamma then I get16 points where the eigenvalues are computed by the program: (#(0 0 0) #(0.1 0.0 0.0) #(0.2 0.0 0.0) #(0.3 0.0 0.0) #(0.4 0.0 0.0) #(0.5 0 0)#(0.5 0.1 0.0) #(0.5 0.2 0.0) #(0.5 0.3 0.0) #(0.5 0.4 0.0) #(0.5 0.5 0) #(0.4 0.4 0.0)#(0.3 0.3 0.0) #(0.2 0.2 0.0) #(0.1 0.1 0.0) #(0 0 0)) but is it possibile to customize the number of k-points? For instance I need 31 k-points where to compute the eigenvalues. Thank you in advance for paying attention, pietro ------------------------------------------------------------------------------- Valore legale alle tue mail InterfreePEC - la tua Posta Elettronica Certificata http://pec.interfree.it ------------------------------------------------------------------------------- _______________________________________________ mpb-discuss mailing list [email protected] http://ab-initio.mit.edu/cgi-bin/mailman/listinfo/mpb-discuss
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