Do a directory listing of your WIEN2k installation directory? Does a
non-zero nn file exist [
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17699.html
], e.g.:
ls -l /home/wangzm/soft/wien2k_13/nn
If it does not exist, you need to compile WIEN2k to create it using
Dear Prof. P. Blaha and Wien2k users;
after a GLLB calculation , I analyze the gap by "analyze option" and I
found a value of about 2 eV and DELTAXC = 0.3 Ry but when I plot the band
structure I found a band overlap (no bandgap)!!!
have you a suggestion to resolve this problem?
I note that I used
Hi,
I'm not aware of such a problem.
To make it more clear:
Which command are you using ?
runafm or runspand which switches ??
Put in the first line of the script you are using (eg. runafm) a -xf
instead of -f only.
This will give you a lot of output at stdout, but the interesting
Good morning! I'm current on WIEN2k Version 18, and I'm having an issue
with an AFM calculation.
Currently, I'm trying to run a refinement on a AFM lattice using charge
convergence criterion. I consistently get two cycles in before the process
suddenly stops with the message:
*if: event not
Very funny that it works in P1.
I tested a setup with different a,b,c (4 sym.ops.), but this did not help.
Peter
On 09/05/2018 06:49 PM, Oleg Rubel wrote:
Dear Peter, Laurence, and Xavier:
many thanks for looking into this issue and making suggestions.
The future plan is to go to 128+
Search the WIEN2k and XCrySDen mailing list archives at
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/maillist.html
http://www.democritos.it/pipermail/xcrysden/
as the topic came up in the past; just last month in the WIEN2k list it
was reposted that XCrySDen's fermi surface
Dear All
I am a regular user of WIEN2k from the last five years. I did calculation
for the Fermi surface without spin orbit coupling. Now I want to calculate
the Fermi surface with Spin Orbit coupling. But I get empty unit cell.
Please kindly guide how I can calculate the FS with SO.
with best
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