So that is the relevant question here - what the lines mean. 2010/9/30 Gregorio García Moreno <[email protected]>
> Yes, I know that I can create mpr file with a text editor. But my doubt is > that I can't understand each line of the mpr file in the Nguyen's mail. So I > would need some specific doubsts? > > El 30/09/2010 18:19, Marcos Veríssimo Alves escribió: > > Gregorio, > > The mpr file is something you create yourself with a text editor, much > like the fdf file, which can be edited from scratch... I have never > performed a COOP calculation, except for the test on the chain of N atoms > that comes with Siesta, but Nguyen's email seems to be rather clear and > instructive - do you have any more specific doubts? > > Marcos > > 2010/9/30 Gregorio García Moreno <[email protected]> > >> Hi all >> I apologize for my insistency, but I dont know much about this subject. >> I am working with conjugated polymer, I want to obtain coop analysis for >> an isolated infinite polymer chain. >> But, I don't know how to obtain the mpr file. >> Can some help me? >> >> Thanks in advance, Gregorio >> >> >> El 28/09/2010 05:06, Nguyen Doan Sau escribió: >> >> 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]><[email protected]> >> * wrote: >> >> >> From: Nicolas Leconte <[email protected]><[email protected]> >> Subject: [SIESTA-L] Re: COOP Utility >> To: "Gregorio García Moreno" <[email protected]> <[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]<http://mc/[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 >> >> >> >> >
