In WIEN2k_14/SRC_BerryPI/BerryPI/Installation/readme.org, there should be:

* Dependencies
  - WIEN2k (tested against 13.1 Release 25 June 2013) <- wien2k14 instead of 13.1 should be okay here
  - WIEN2WANNIER (tested against v1.0-beta2)
  - Python (tested against 2.7.4)
  - NumPy (tested against 1.6.2)

As the readme.org file shows, yes, WIEN2WANNIER is needed for BerryPI.  I believe WIEN2WANNIER should already be compiled from when you installed WIEN2k_14.  If not, you should be able to compile the program in WIEN2k_14/SRC_w2w.

Though, if it were me doing a BerryPI calculation, I would use WIEN2k 17.1 as Oleg mentioned.  That is because 17.1 is an important update that removed bugs from WIEN2k that were found in the older versions [ http://susi.theochem.tuwien.ac.at/reg_user/updates/ ].

The WIEN2WANNIER has also evolved as mentioned by Oleg.  However, the WIEN2WANNIER and BerryPI packages included in WIEN2k 17.1 might still be older versions that are slightly broken and incompatible with each other [ https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16099.html ].

So I would replace the WIEN2WANNIER and BerryPI packages in WIEN2k 17.1 or use instead the latest github versions:

https://github.com/wien2wannier/wien2wannier
https://github.com/spichardo/BerryPI

It doesn't look like the Dependencies on the BerryPI Installation page [ https://github.com/spichardo/BerryPI/wiki/Installation ] have been update yet for WIEN2k 17.1.

I believe for BerryPI 1.3.4 (Jul 15, 2017) [ https://github.com/spichardo/BerryPI/blob/master/version.info ], they may now be:

* Dependencies
  - WIEN2k (17.1 Release 4 July 2017 [ http://susi.theochem.tuwien.ac.at/index.html ])   - WIEN2WANNIER (2.0.1 [ https://github.com/wien2wannier/wien2wannier/blob/master/NEWS ])
  - Python (tested against 2.7.4)
  - NumPy (tested against 1.6.2)

On 9/8/2017 9:04 PM, halim said wrote:
Dear Professor   Gavin,

Thank you for your suggestion, but for my case I am working with wien2k14, also you said that I need to use wien2wannier, should I compiled and use it with BerryPi?

I appreciate for your answer.


Regards,

Halim
_______________________________________________
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:  
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html

Reply via email to