[Wien] problem in parallel caculation

Dear Prof. Blaha, Thank you so much for your kind response.I would like to share my experience with others who may probably have the same problem. With the guidelines you mentioned I used the k-point palatalization (unfortunately fine grained did not worked as you mentioned for more than

Re: [Wien] results of NMR calculations

Le 31/01/2014 15:22, Peter Blaha a crit: Hi, Here are the results with the new code : The difference is now lower than 1% for LiF and KF with the same cristallographic data as in the pub, arround 3% for CsF for which I do not have the correct

Re: [Wien] results of NMR calculations

This agrees now quite well. I'm not sure, but it could be that Robert has used more than just the default NMR-LOs (5 -- 10 or 15), or that some other parameters (RMT, k-mesh, rkmax were slightly different). Am 04.02.2014 14:50, schrieb gilles SILLY: Le 31/01/2014 15:22, Peter Blaha a écrit :

Re: [Wien] electronic polarization

Dear Rahimi, here is what I understand from reading the paper: As far as I know SO has been very recently implemented in the BerryPI code by Oleg Rubel (after publishing the Nature Commun.) . I am not sure whether the BerryPI developed by Oleg was used in the above paper. Maybe you had your own

Re: [Wien] results of NMR calculations

Hi, For CsF case, if you use default wien2k spheres (they are large, like 2.5 ), you have to add NMR LOs also for l=3. To do this add 0.3 line in in1, and run x_nmr -mode in1. This will affect magnetic susceptibility CsF.xim, and through macroscopic contribution also shieldings. regards