[Wien] boltztrap patches

[Gavin Abo]

The patching of WIEN2k 11.1 basically became WIEN2k 19.1.  So, I 
recommended installing 19.1.  The changes that have been made to WIEN2k 
since that old 11.1 version are described on the updates page [1].

I believe BoltzTraP 1.2.5 has become obsolete.  It also seems to have 
limited or no support.  This is based on what I have seen in the 
dedicated BoltzTraP mailing list where I have seen answers mainly to 
BoltzTraP2 questions [2].

It is recommended to use BoltzTraP2 [3] as I have seen active answering 
of questions for it in the Google group mailing list [2].  It does, 
however, require Python version 3.5 or higher. Thus, a recent Linux 
distribution (such as Ubuntu 18.04.2 LTS) is needed to easily install 
Python3 with the package manager (e.g. apt).  An alternative to Python 
from the package manager is to use Anaconda [4,5].

There is an BoltzTraP2 w2web interface (unsupported by the WIEN2k 
developers) that could be installed that another user made [6]. This 
should be working for WIEN2k 18.2.  It might also be working for WIEN2k 
19.1, but I haven't tired it out myself yet.

[1] http://susi.theochem.tuwien.ac.at/reg_user/updates/
[2] https://groups.google.com/forum/#!forum/boltztrap
[3] 
https://www.imc.tuwien.ac.at/forschungsbereich_theoretische_chemie/forschungsgruppen/prof_dr_gkh_madsen_theoretical_materials_chemistry/boltztrap2/
[4] 
https://www.digitalocean.com/community/tutorials/how-to-install-the-anaconda-python-distribution-on-ubuntu-18-04
[5] https://en.wikipedia.org/wiki/Anaconda_(Python_distribution)
[6] 
http://wien2k-algerien1970.blogspot.com/2019/01/how-to-install-boltztrap2-package-and.html

On 7/1/2019 1:18 PM, usuf zai wrote:
> Hello
> Sir i have faced problem while linking boltztrap with 
> wien2k(11.1)There is no patch availabe for wien2k11.1 on net. Kindly 
> help me how can i link in this situation
> Regards
> Kiran