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

[Masao ARAI]

The wien2venus.py was created more than 15 years ago when WIEN2k was not
able to create 3D charge densities. Now, it is not necessary to use this
script because WIEN2k can produce 3D densities directly.

In any way, I updated the script and added caution on the web page for
suggesting 3ddens.
(I thank Dr. Kroeker for providing a patch.)

I didn't check ML frequently. If someone has questions about this
script, please send e-mail to me.

Best regards,
M. Arai


script.

Peter Blaha writes:

> 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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