Re: [Wien] (no subject)

2016-02-02 Thread Gavin Abo
Sorry, there is a mistake in my previous post. The BACKSPACE(2) should be BACKSPACE(22). I was able to reproduce the error (with gfortran 4.8.4 on Ubuntu 14.04 LTS), and changing line 1015 in SRC_mixer/mixer.F from write(22,*)':WARNING: K-list has changed' to BACKSPACE(22)

Re: [Wien] (no subject)

2016-02-02 Thread Laurence Marks
The change that has been incorporated already in mixer.F for the next release is changing "write(22" to "write(21". This is KISS. --- Professor Laurence Marks Department of Materials Science and Engineering Northwestern University http://www.numis.northwestern.edu Corrosion in 4D

Re: [Wien] Need help; Can fold2Bloch unfold the band from K to K'?

2016-02-02 Thread Yongbeom Cho
I sent the figure to your e-mail that includes what I'm saying. My structure is 2:2:2. I can get the band structure from G to L or G to X. I set the vector (0 0 -1/2) (0 0 0) (0 0 1/2) (1/2 1/2 0) (-1/2 -1/2 0) But, I can't get the band structure from W to L or W to X with

Re: [Wien] (no subject)

2016-02-02 Thread Gavin Abo
Ok, thanks. I will make that change to "write(21" in my WIEN2k code to be consistent with the next release. Chibani, if it helps, attached is the new mixer.patch file. Please ignore the mixer.patch in my previous post, which had a mistake in it anyway. You can follow the same steps in the