Hi, In more detail, you can do it as followed Assume you have the output files as outputname.HSX and outputname.WFSX. For COOP, COHP or PDOS, you can do all of them in the same way For COHP/COOP ./mprop -s 0.1 -n 500 -m -25 -M 25 coo Note: -s parameter for energy smearing in calculate coop/cohp/pdos. It shoud be approximately equal to (M-m)/n -n parameter is number of points in coop/cohp/pdos data -m and -M parameters is the lowest and highest energy point for coop/cohp/pdos calculation. For DOS/PDOS ./mprop -s 0.01 -n 500 -m -15 -M 15 pdos
How to make coo.mpr and pdos.mpr. You can read the examples in Test or from mprop manual. Take BaTiO3 For examples, coo.mpr file ------ BaTiO3 #outputname COOP Ti-O # Coop/cohp for Ba-O which include Ti(3d, 4s,6p) and O(2s,2p) Ti 2.0 3.0 # Bond distance range in calculating COOP/COHP O Ba3d-O2s # Coop/Cohp for Ti(3d)-O(2s) Ti_3d 2.0 3.0 # Bond distance range in calculating COOP/COHP O_2s Ba3d-O2p # Coop/Cohp for Ti(3d)-O(2p) Ti_3d 2.0 3.0 # Bond distance range in calculating COOP/COHP O_2p . . ----------- Remember there is no empty line in coo.mpr and pdos.mpr input files For pdos.mpr --------- BaTiO3 #outputname DOS Ti_dos Ti Ti3d Ti_3d Ti4s Ti_4s O2p O_2p . . ------------- Rememer put outputname.HSX and outputname.WFSX in the same folder of coo.mpr and pdos.mpr. For example, BaTiO3.HSX and BaTiO3.WFSX. You can name coo.mpr and pdos.mpr as batio3_coop.mpr and batio3_pdos.mpr or any name you want as long as you do ./mprop -s value of s -n value of n -m value of m -M value of M name of coo file (or name of pdos file) Best, Sau Nguyen U of Houston --- On Mon, 27/9/10, Nicolas Leconte <[email protected]> wrote: From: Nicolas Leconte <[email protected]> Subject: [SIESTA-L] Re: COOP Utility To: "Gregorio García Moreno" <[email protected]>, [email protected] Date: Monday, 27 September, 2010, 11:52 Simply type "./mprop -h" in the COOP utility folder of SIESTA. It will give you the manual. In brief, you need the input files .HSX and .WFSX. You have then have to execute the mprop executable on an .mpr file which structure is described in the manual mentioned above. Example .mpr files are given in the Tests folder... Sincerely,Nicolas 2010/9/27 Gregorio García Moreno <[email protected]> Hi Nicolas, Hi all Nicolas I compiled SIESTA3, and I optimized my structures with this version, and I attached the keyword "COOP.Write True" with the aim to obtain COOP analysis. Now, I need to analyze the outputs? Once compiled COOP utility? what files must I analyze? Thanks in advance, Gregorio
