Re: [Wien] Regarding bands.agr format

2017-01-03 Thread Dr. K. C. Bhamu
Thank you very much Gavin for detailed description, I will try it. Dear Prof. Fecher, I tried it but it was not well separated in columns. After each 15 data points, there is overlapping in the evergy, k-points and the thrid column 0.70. so if start to well separate them, it may take too much

[Wien] Regarding bands.agr format

2017-01-03 Thread Dr. K. C. Bhamu
Dear users May I know, how to convert case.bands.agr file in *.dat format? Sincerely Bhamu ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at:

[Wien] LIBXC 3.0

2017-01-03 Thread NeverGiveUp
Hi?? I couldn't get the package of LIBXC 3.0. Who can help me to get that? My Email is yc...@ysu.edu.cn or 1270838...@qq.com Thank you very much! Sincerely, Yong Liu___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at

Re: [Wien] Regarding bands.agr format

2017-01-03 Thread Fecher, Gerhard
Why not simply using Data--Export--ASCII in (XM)Grace ? Works in Linux, Windows, and most probably also in iOS. Ciao Gerhard DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy: "I think the problem, to be quite honest with you, is that you have never actually known what the question is."

Re: [Wien] LIBXC 3.0

2017-01-03 Thread Gavin Abo
I'm currently experiencing connection issues to the tddft.org website. So I'm not able to download the libxc 3.0.0 package from it too. The following seemed to work on ubuntu 14.04 LTS. I didn't try it on other Linux operating systems, but I'm thinking it might work. So you could give it a

Re: [Wien] Regarding bands.agr format

2017-01-03 Thread Gavin Abo
.dat is a generic extension often used for any "data" file. So which .dat format? There are different text and binary [1] .dat formats out there. If your trying to plot k (column 4) vs E (column 5) [2,3] in Origin, you should be able to import the case.spaghetti_ene into Origin [4]. You

Re: [Wien] Regarding bands.agr format

2017-01-03 Thread Fecher, Gerhard
when you open the agr file with an editor (it is already a simple ASCII file) then you find that the columns are #k ene character otherwise, the data are rather the same as in the ene file just that kx, ky, kz are not printed. if you have to consecutive k, ene points with the