Re: [Wien] Fermi surface for a GGA+U+SO calculation using Xcrysden

2018-10-23 Thread Peter Blaha
No, if you concatenate the outputso files (and not the output1up or dn files), you should have all bands and be able to plot all fermi surfaces. Am 23.10.2018 um 10:18 schrieb Wing Chi YU: Dear all, I have some doubts about plotting the Fermi surface of a GGA+U+SO calculation in Xcrysden. Aft

Re: [Wien] Help Request for making WIEN2K (ver18.2) programs executable.

2018-10-23 Thread Gavin Abo
Those gfortran warnings have been seen in symmetry [ https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17396.html ] and dstart [ https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17389.html ], which if I recall correctly were resolved by the fixes seen on the update

Re: [Wien] Help Request for making WIEN2K (ver18.2) programs executable.

2018-10-23 Thread Ashwani Kumar
thank you, Program compiled successfully withour any error. I tried to remove manually but still some error occurred, Followed Mr. Gavin's method (from previous thread) for LIBXC link to R_LIBS. Done successfully. But while running an example of TiC (to check everything is fine), STDOUT file shows

Re: [Wien] Fwd: Help Request for making WIEN2K (ver18.2) programs executable.

2018-10-23 Thread Gavin Abo
Maybe try running siteconfig like for the first time by removing the WIEN2k_INSTALLDATE file in your WIEN2k install folder [1,2], for example in a terminal: [liveuser@localhost WIEN2k]$ rm WIEN2k_INSTALLDATE [liveuser@localhost WIEN2k]$ ./siteconfig Then, try selecting no for LIBXC like in my

[Wien] Fermi surface for a GGA+U+SO calculation using Xcrysden

2018-10-23 Thread Wing Chi YU
Dear all, I have some doubts about plotting the Fermi surface of a GGA+U+SO calculation in Xcrysden. After a self-consistence run with runsp_lapw -p -orb -so, I followed the steps in [1] to calculate the inputs for rendering the Fermi surface, x lapw1 -up -p x lapw1 -dn -p x lapwso -orb -up -p x l

Re: [Wien] Fwd: Help Request for making WIEN2K (ver18.2) programs executable.

2018-10-23 Thread Pavel Ondračka
Dear Ashwani, the problem is that the libxc modules are not installed in /usr/include on Fedora (and some other distros). This is kinda stupid (but the rationale being that the mod files are not headers in the standard sense, but rather a binary (compiler and arch dependent) files). The are in $

Re: [Wien] Fwd: Help Request for making WIEN2K (ver18.2) programs executable.

2018-10-23 Thread Peter Blaha
You don't need libxc for running regular wien2k calculations. It is used only when you think you need a particular xc-functional, which is not directly supported by native wien2k. edit the Makefile in SRC_lapw0 manually and set LIBXCROOT = empty. On 10/23/18 8:25 AM, t...@theochem.tuwien.ac.at