Dear martin In the assined number Ef 0.200 500 -20.00 10.00 the value of eta is missing. What is this and the assined value of eta will be ???? yours truely Dr Mohan L Verma
--- On Tue, 18/5/10, Jackie Wan <[email protected]> wrote: From: Jackie Wan <[email protected]> Subject: Re: [SIESTA-L] about the eig2dos code To: [email protected] Date: Tuesday, 18 May, 2010, 9:49 AM Dear Martin, Thank you very much. Cheers, Wan From: Martin Zoloff <[email protected]> To: [email protected] Sent: Tue, May 18, 2010 7:48:49 PM Subject: Re: [SIESTA-L] about the eig2dos code Dear Wan, There is a brief explanation in the commented text at the beggining of the eig2dos code. You have to modify by hand the EIG file you obtained from the siesta calculation in order to add the missing values,ie the broadening constant, the number of points and the energy window. The first line of your modified EIG file should have then 4 extra numbers apart fron the fermi level energy. It should look something like this: Ef 0.200 500 -20.00 10.00 then you run the code: ./eig2dos <systemlabel.EIG >systemlabel.DOS and the DOS file produced can be plotted with xmgrace or gnuplot, for example. Hope this helps... Cheers, Martin On Tue, May 18, 2010 at 4:20 AM, Jackie Wan <[email protected]> wrote: Dear All, When tackle the result, one of the file Systemlable.EIG file, in order to plot the dos of bulk system. I use the code in the Util dir. I am confused about the eig2dos code. Thank you for your time to have a look. in the Siesta's Src/ioeig.f file: (in line 54-62 as below:) call io_assign( iu ) open( iu, file=fname, form='formatted', status='unknown' ) write(iu,"(f14.4)") ef/eV write(iu,"(3i6)") no, min(ns,2), nk do ik = 1,nk write(iu,"(i5,10f12.5,/,(5x,10f12.5))") ik, ((eo(io,is,ik)/eV,io=1,no),is=1,nspin) enddo the Util/eig2dos.f: line 53-54: read(5,*) ef, eta, ne, emin, emax read(5,*) nband, nspin, nk As in the Systemlabel.EIG the first line only the fermi value writed, as the ioeig.f presented. My question is how can we set the value of 'eta, ne, emin, emax' in the eig2dos code? Anyone please give any simple explanation. Thank you very much in advance! Best regards, Wan -- Universidad Nacional de Córdoba Facultad de Ciencias Químicas Departamento de Matemática y Física Edificio Integrador - Subsuelo Ciudad Universitaria X5000HUA - Córdoba Argentina Tel/Fax. +54 351 434-4972
