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

[DAWEI WEN]

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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