Re: [Wien] wien2wannier and wannier90

2017-12-31 Thread Gavin Abo
FYI, write_inwf_lapw in WIEN2k 17.1 should be from version 1 of wien2wannier.  If you want write_inwf_lapw from the version 2 of wien2wannier.  You may download and install it [ https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16099.html ]. On 12/31/2017 9:10 AM, Oleg Rubel

[Wien] init_w2w

2017-12-31 Thread Sahra Sahraii
Dear wien2kusers I'musing wien2k17 in order to obtain maximallylocalized Wannier functions . In order to do the calculation , I used the command init_w2w, this takes some steps and then stop with the message: "   findbands -so  -all [-2 1]  (21:41:11) /usr/local/codes/wien17/x_lapw: No match.

Re: [Wien] wien2wannier and wannier90

2017-12-31 Thread Oleg Rubel
The wien2wannier comes with wien2k, but the wannier90 does not. It is, however, straightforward to install wannier90. Thanks Oleg -- Oleg Rubel (PhD, PEng) Department of Materials Science and Engineering McMaster University JHE 359, 1280 Main Street West, Hamilton, Ontario L8S 4L8, Canada

Re: [Wien] xc_f03_mgga_x_tb09_set_params

2017-12-31 Thread tran
Hello, This is because of some change (concerning parameters) in the last few versions of libxc. The attached libxc.F will be in the next version of WIEN2k. FT On Sunday 2017-12-31 04:24, Arthur H. Edwards wrote: Date: Sun, 31 Dec 2017 04:24:04 From: Arthur H. Edwards

[Wien] wien2wannier and wannier90

2017-12-31 Thread Sahra Sahraii
Dear wien2k users, I am running my calculation with wien 17, I just want to know if wien2wannier and also wannier 90 are implemented in wien2k17 or they should be downloaded and installed separately? BestSahraii ___ Wien mailing list