[Wien] installing two versions of wi2n2k together

Gavin Abo gsabo at crimson.ua.edu
Tue Jan 10 05:30:30 CET 2017


 From your questions, it sounds like you are just getting started.  So 
it will likely be better for you to only install one version of WIEN2k 
on your computer.

I think even Linux/WIEN2k guru avoid having multiple WIEN2k versions on 
a computer.  That is because you have to be careful not to mix 
incompatible files between the different WIEN2k versions [1] and you 
have to frequently edit and keep track of WIENROOT in .bashrc or use 
full paths and keep track of the ones being used for each program.  I 
have seen a more elegant way of doing that on some clusters with module 
[2], but that is most likely something usually setup by an Information 
Technology (IT) professional.

In one aspect, WIEN2k 11 was better than WIEN2k 12, because 12 had a 
serious bug were the fftpack was broken [3].  However, WIEN2k 11 
contained some other significant bugs (like the blocksize bug [4]) that 
were fixed in WIEN2k 12.  The bugs of those versions have been fixed and 
further improvements have been made as shown on the WIEN2k updates 
webpage [5], so it is very beneficial to install and use the latest 
WIEN2k version (currently, 16.1 [6]). Maintaining the old versions 
yourself can be problematic as I mentioned before [7].

[1] 
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg12553.html
[2] https://wiki.metacentrum.cz/wiki/WIEN2k_application
[3] 
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg09282.html
[4] 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg10488.html
[5] http://susi.theochem.tuwien.ac.at/reg_user/updates/
[6] 
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg15266.html
[7] 
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg11071.html

On 1/8/2017 7:19 AM, Sahra Sahraii wrote:
> Dear Wien2k users
> I have alraedy installed the wien2k 11 on my computer, As I want to 
> have two versions of wien2k together I am trying to install wien2k12 too.
> I have installed wien12 but I can't do any calculation with it.
>
> I don't know what is the problem?
> Could you please help me to solve my problem?
>  Best
> sahraii
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