[Wien] wien2venus.py for non-cubic crystallographic system

[Peter Blaha]

wien2venus.py is probably not fully compatible and in particular I think 
it is not necessary anymore.

The 3ddens program produces (very quickly) a 3D density in xcrysden xsf 
format, which can be visualized in both, xcrysden or VESTA.

Regards

On 1/2/20 4:46 PM, DAWEI WEN wrote:
> All dears,
> 
> I am working with the latest Wien2k 19.1.
> I tried to convert the case.rho charge density file into case.rho3d by 
> wien2venus.py. (By entering the command "wien2venus.py 50 50 50" in 
> terminal)
> At the beginning, I tried in the TiC example and it worked well. I had 
> no problem obtaining "case.rho3d" by typing "wien2venus.py 50 50 50" in 
> terminal.
> It also worked well in "NaCl" crystal, a cubic crystal, in the same way.
> 
> However, it failed when I tried in another material, AlN (hexagonal).
> I knew "AlN" is a "complex version" for  wien2venus.py, so I entered 
> "wien2venus.py -c 50 50 50", but I failed and obtained the following 
> message in terminal:
> ---------------------
> Traceback (most recent call last):
>    File "./wien2venus.py", line 202, in <module>
>      os.rename(head + ".in5", head + ".in5" + suffix)
> OSError: [Errno 2] No such file or directory
> ---------------------
> Certainly, I tried "wien2venus.py 50 50 50", it did not work neither.
> In addition, I noticed that the input file for charge density 
> calculation was "case.in5" when I calculated the TiC & NaCl (cubic), but 
> it was "case.in5c" when I calculated the AlN. Maybe the additional "c" 
> stands for "complex". Therefore, I tried to deleted the "c" in AlN, so I 
> obtained case.in5 and then tried "wien2venus.py 50 50 50" and 
> "wien2venus.py -c 50 50 50", respectively. Both failed.
> 
> Now, I don't have clue about how to use wien2venus.py when coping with 
> non-cubic systems. Ask for help, please.
> 
> Yours sincerely,
> 
> 
> 
> 
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-- 

                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
Email: blaha at theochem.tuwien.ac.at    WIEN2k: http://www.wien2k.at
WWW:   http://www.imc.tuwien.ac.at/TC_Blaha
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