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
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
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
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
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
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 $
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
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