lapw2 -eece is certainly an option to plot densities of s,p,d character,
however, only INSIDE the atomic sphere, and you do not get any hints
about hybridization and sign of the s or d-wavefunction either.
Eventually you would have to patch the code and plot not only a
d-density, but also a
Dear All
I am making the supercell but i am facing some problem
- continue with symmetry (old case.struct) or use/edit case.struct_sgroup
? (c/e)
c
symmetry (11:42:54) alpha(3) .lt. 89.8; reset to 90.1
alpha(2) .gt. 91.0; reset to 90.1
0.000u 0.020s 0:00.04 50.0% 0+0k 256+128io
Is File-Close available? If so, a structure might already be open in
xcrysden, which disables the Open Wien2k option in the File menu and
clicking Close can make Open Wien2k-Fermi Surface highlightable again.
If that does not fix the problem, xcrysden has its own mailing list
Dear Wien2k community,
SSH is forbidden in my computation center due to misuse.
I tried the hopen suggestion given by Prof. Marks to circumvent the
ssh use without success.
By now, I am only able to use one cluster node each time (as in a SMP
machine), but the guys from computation
Hint: man pbs_tmrsh. I don't have it, and in fact I cannot find a web
page with it anywhere. If you can find a link post it?
On Wed, Jul 23, 2014 at 3:07 PM, Luis Ogando lcoda...@gmail.com wrote:
Dear Wien2k community,
SSH is forbidden in my computation center due to misuse.
I
It seems to me that pbs_tmrsh is only available on systems that have PBS
Professional.
There is information about it in the PBS Professional support
documentation (Reference Guide and User Guide) on Altair's PBS Works
website:
Sir/Madam,
I'm trying to studying band folding (or unfolding) using WIEN2k_13. I
started with Tl in simple cubic structure (one Tl per unit). Then, I doubled
the size of the unit by adopting a fcc structure with two Tls in a primitive
cell labelled as Tl1 and Tl2 in Tl.struct file. Structure file
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