Dear all,
I would just like to point out that I just ran into the problem of getting NaNs
from TETRA despite no NaN/ being present in the qtl file in Wien2k 19.1.
I tried out this solution from 2011 which disables value-unsafe floating point
optimizations for the Intel C++ compiler (icc). T
I have a converged non-spin-polarized calculation using HF and SO. I calculated
the QTL file using "x lapw2 -qtl -hf -so -p". I then calculate the DOS using "x
tetra -hf -so -p".
However, this results in the interstitial DOS* being larger than the total DOS,
which shouldn't be happening accordi
some reason that I don't remember, I made the simultaneous
use of -newklist and -redklist possible only if -redklist is used for the two
calculations (old and new k-meshes).
From: Wien on behalf of Falke,
Johannes
Sent: Tuesday, June 30, 2020 7:
type 0 you can give 3 integers for nx,ny,nz"
With -redklist, the reduced k-mesh has to be also provided, after "Give
nx,ny,nz for the reduced mesh"
I hope my explanations were clear.
From: Wien on behalf of Falke,
Johannes
Sent: Tu
I have a converged calculation on an 8x8x8 k-mesh using both HF and SO. I would
like to upgrade this to a 16x16x16 k-mesh as the lower resolution k-mesh
results in some strange spikes in the DOS. While doing this, I encountered
multiple issues, most of which I managed to fix or work around mysel
Thank you for the hints. In the end it was a stupid mistake.
The cores were leaking out of the MT spheres, but the first time around I did
not know what the implication of the .lcore file was. I naively assumed that
since some part always has to leak out and that it is of no major consequence
e
I am trying to run a computation with a hybrid functional calculation. The
Wien2K version is 14.2. (quite old, I know, but currently the machine is
running some outdated libraries which are not supported in 19.1). Sadly, I
cannot search the mailing list archives since there is some https protoco
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