Dear Tone,<br>Thanks for your interest in my request. <br><br>>Don't know what exactly you mean for Emin and Emax, however, as far as<br>
>the outdir and prefix are concerned, how should pwgui know which is the<br>
>corresponding pw.x input file? (this would be needed for the<br>
>inheritance).<br><br>Let me remind how is the process to obtain the DOS. It has three calculations and 3 input files<br><br>pw.x < <a href="http://si.scf.in">si.scf.in</a> > si.scf.out # self consistent<br>
pw.x <<a href="http://si.dos.in">si.dos.in</a> > si.dos.out # non selfconsistent dense k-points mesh and a few options<br>
dos.x <<a href="http://si.dos2.in">si.dos2.in</a> > si.dos2.out # postprocessing<br><br><br>At present, pwgui has a Menu File/New, where one can define the input files from the scratch. <br><br>A typical input for dos.x looks like this<br>
&inputpp<br>
outdir='./temp',<br>
prefix='silicon'<br>
fildos='silicon.dos',<br>
Emin=-10.0, Emax=25.0, DeltaE=0.1<br>
/<br>One simple idea is to add a submenu to the menu "File/New from here"<br>So, if I have an open pw.x input, when I select "File/New from here" it will make the new file inheriting all the properties: in this case outdir and prefix. I would also set by default fildos = prefix.dos. <br>
<br>Emin and Emax are the minumum and maxima of the Kohn-Sham eigenvalues that can be taken from the pw.x outputs. pwgui may run an script to take these values from the pw.x output if this exists (I may want to run the files interactvely or just to make the input files and copy them to a server). We may ask Paolo to put Emin and Emax, and Efermi or HOMO in a single line of the output.<br>
<br>NSCF calculation inherits many more fields from the SCF, so it makes more sense to generate the *.<a href="http://dos.in">dos.in</a> file from the .<a href="http://scf.in">scf.in</a> file. Let see the differences<br><br>
diff <a href="http://si.scf.in">si.scf.in</a> <a href="http://si.dos.in">si.dos.in</a> <br>
2c2<br>
< calculation = 'scf' ,<br>
---<br>
> calculation = 'nscf' ,<br>
15a16,17<br>
> nbnd = 8,<br>
> occupations='tetrahedra',<br>
29c31<br>
< 5 5 5 1 1 1 <br>
---<br>
> 20 20 20 0 0 0 <br><br>This I make simply saving the <a href="http://si.scf.in">si.scf.in</a> with the name <a href="http://si.dos.in">si.dos.in</a> and changing the variables. However, it may be nice to make the changes automatically.<br>
The keywords nbnd, occupations, and the k-point mesh (20 20 20) are difficult to set automagically. I propose some maybe good default values<br><br>nbnd can be searched in the output file. <br><br>grep 'number of Kohn-Sham states' si.scf.out <br>
number of Kohn-Sham states= 4<br>and just double the number 4. It would be a different recipe if we deal with a metal, but let's keep simple and let the user to reduce it. <br><br>I would set occupations='tetrahedra' by default.<br>
<br>> 20 20 20 0 0 0 <br>I would make a contest to select the winning idea. I have one recipe<br>If I have in the scf input calculation<br>K_POINTS automatic <br>N1 N2 N3 1 1 1 or 'N1 N2 N3 0 0 0'<br>then for the nscf calculation I would set<br>
N1n N2n N3n 0 0 0 <br><br>such that <br>N1n/N1 = N2n/N2 = N3n/N3 and <br>N1n*N2n*N3n = (30^3)/nat (nat the number of atoms)<br><br>A different strategy may be to have a menu Project and from the Project menu, select kinds of input fiiles or tasks. If one selects task DOS, for example, then pwgui can create the three input files and display a reminder of the sequence of calculations to be done.<br>
<br><br>Best regards<br>Eduardo<br><br><div class="gmail_quote"><blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;"><br>---------- Mensaje reenviado ----------<br>
From: Tone Kokalj <<a href="mailto:tone.kokalj@ijs.si">tone.kokalj@ijs.si</a>><br>To: PWSCF Forum <<a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>Date: Fri, 20 Feb 2009 12:08:43 +0100<br>Subject: Re: [Pw_forum] band and dos input files in xcrysden<br>
On Thu, 2009-02-19 at 23:48 -0300, Eduardo Ariel Menendez Proupin wrote:<br>
> Hi Tone,<br>
><br>
> Do you have plans to add the capability in PWGUI to generate inputs<br>
> for bands.x and dos.x ?<br>
<br>
Actually, I didn't have, but this can be easily done. Due to your<br>
request I will do so in the future.<br>
<br>
> It would be goood to operate it in an easy way, i.e. inheriting<br>
> outdir and prefix from the parent pw.x input and Emin=-10.0, Emax=25.0<br>
> from the pw.x output.<br>
<br>
Don't know what exactly you mean for Emin and Emax, however, as far as<br>
the outdir and prefix are concerned, how should pwgui know which is the<br>
corresponding pw.x input file? (this would be needed for the<br>
inheritance).<br>
<br>
Regards, Tone<br><br>
</blockquote></div><br>