In WIEN2k, the non-symmorphic spaceroups are not implemented.
Normally, it is not a big problem. For instance, in Si (O_h^7 group) if you DO
NOT neglect spin there is only one irreducible representation in X point and
you have no problem at all (See Bir Pikus "Symmetry and strain-induced
I cannot remember if Fabien posted a patch, but there are (many) problems
with this script if you run it on too many parallel nodes, I don't think
you can use more than a few. I think this has already come up on the list.
---
Professor Laurence Marks
"Research is to see what everybody else has
See the Intel MKL Link Line Advisor:
https://software.intel.com/en-us/articles/intel-mkl-link-line-advisor
In the "Select dynamic or static linking" drop down box, you could
select "Static" instead of "Dynamic".
On 10/10/2017 10:20 AM, Nacir GUECHI wrote:
Dear wien2k users,
I want to
I suspect that the LAPW0 error comes first before the case.rho_74
error. However, I could be wrong as I'm not that familiar with the
nlvdw calculations.
It would help a little to know where those error appear. The standard
output/error file from the job?
R2V files not present, which are
Dear wien2k users,I want to install wien2k-17 version with static linking of
all libraries. so, how set compiler options, Linker Flags, Preprocessor flags
and R_LIBS (LAPACK+BLAS) ?-i used for dynamic
compilation ifort and icc (version 15) with the following
Dear WIEN2k users,
I am running WIEN2k 17.1 on Beowulf style clusters with a CentOS 7 Linux
system. I am using WIEN2k to get optical properties of MoS2 using the non-local
van der Waals functionals in WIEN2k 17.1.
I am using a 2x2x1 supercell with Rkmax=6.5 and 1 kpoint under the influence of
Dear all,
I am trying to determine the parity of wavefunction at particular k points
(TRIM points), using x irrep. At Gamma point i could see the irreducible
representation successfully for each band, but for some point like (0.5, 0,
0) i am facing problem,
instead of showing each band
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