[Wien] K points generated by Xcrysden

[Florent Boucher]

Dear Yanming,
I have sent this bug few weeks ago to Tone Kokalj but he did not 
respond. I hope he will do it soon.
You will be able to correct it by your self if you have compiled the 
source of XCrysden. Else, you shoud wait for the support... ;-)
I put below the mail concerning the bug report.
Regards
Florent


Florent Boucher wrote:

> Dear Tone,
> sorry to disturb you again with my problems but I found two small 
> errors in the kpath generation using Xcrysden with WIEN.
> Both are related to the use of conventional cell for the generation of 
> k-point with an orthogonal set of axis.
> The first one in the file bz.tcl
> You have added a line in the c95_BAND_script that is not read 
> correctly by  wnKPath.tcl. I choose to remove it as I do not use 
> crystal95 but I think the best way is to read it correctly in 
> wnKPath.tcl for both CONVENTIONAL and PRIMITIVE cases.
>
>    set prop(c95_BAND_script) $prop(newk_script)
>    if { $type == "conv" } {
>    set kpath(basis) "CONVENTIONAL"
> #    append prop(c95_BAND_script) "CONVCELL\n"
>    } else {
>    set kpath(basis) "PRIMITIVE"
>    }
>
> Before I remove the line the temorary xc_klist file was
> 4 40 2 -1.5 1.5
> conv
> 3 2 30     'BAND      '
> 1 0 0     'A         '
> 0 1 0     'B         '
> 0 0 1     'C         '
>
>
> now it looks like a normal file
> 4 40 2 -1.5 1.5
> conv
> 0 0 0     'GAMMA     '
> 1 0 0     'A         '
> 0 1 0     'B         '
> 0 0 1     'C         '
>
> Then a second bug was in the getintcoor.f for the case igroup=6, 
> input_vec=conv
> I had to change the first test :
>      if (igroup.eq.2 .or. igroup.eq.4 .or.
>     $     igroup.eq.5 .or. igroup.eq.6) then
>           if (input_vec(1:4).eq.'prim') then
> c               print *,'IConvCoor_1=',IGET_CONV
>              IConvCoor=IGET_CONV
>       else
> c               print *,'IConvCoor_2=',IDO_NOTHING
>              IConvCoor=IDO_NOTHING
>       endif
>         RETURN
> Else, for my case  (igroup=6, input_vec=conv) the result was 
> IconvCoor=IGET_PRIM coming from the P, H, R test case. I am expecting 
> IconvCoor=IDO_NOTHING
> May be you can instead change the test case for P, H, R and add a test 
> on the value of igroup.
> I will let you think about...
>
> Regards
> Florent
>


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| Florent BOUCHER                    |                                     |
| Institut des Matériaux Jean Rouxel | Mailto:Florent.Boucher at cnrs-imn.fr  |
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