[Wien] x symmetry 2 missing

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[Wien] x symmetry 2 missing

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[Wien] problem in parallel calculations

expected much less time than those. Can anybody help me? Sincerely, HJ Kim. -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120420/ab5a77b7/attachment.htm

[Wien] How to show high symmetry directions in the Primitive Brillouin zone?

Dear All Wien2k users I want some guidelines how to draw symmetry direction K W L Gamma X in primitive Brillion zone Thank You all -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120420/f0a3835e

[Wien] Two same type of atoms in a material have different moments when SOC is applied. Reasonable or not? Help

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[Wien] MSR1a -- feedback please (refs particularly)

I'm not sure where we used MSR1a and where mini. Usually we try both. Anyway, recent papers with structure optimizations are: (Sorry, I don't have endnote.) H. Koch, R. Laskowski, P. Blaha, K. Schwarz: Adsorption of gold atoms on the h-BN/Rh(111) nanomesh; Physical Review B, 84 (2011), 245410.

[Wien] How to read Electron density Plot ?

I have obtained electron density Plot in 110 and 100 Plane . My compound contains 3 atoms Copper(Z=29) , Alluminium (Z=13) and Oxygen (Z=8). The total no of atoms in my cell are 14 cosisting of 8 oxygen, 4 Aluminium and 2 Copper atoms . My question is that which of these atoms represent Cu,

[Wien] problem in parallel calculations

When you have very little experience, the first thing to do is: Forget mpi-parallelization (the problem is probably with scalapack (since lapw0_mpi seems to run in your second example) or simply try setting setenv MPI_REMOTE 0in $WIENROOT/parallel_options lets focus on sequential runs

[Wien] x symmetry 2 missing

Most likely another rounding problem. -30. 0.7000 0.20839000 coordinates like 0.7000 are NOT 2/3 and thus pose a severe problem. Start all over again, correct the positions already in your xyz file, and probably nn or sgroup will also find some equivalency of

[Wien] How to read Electron density Plot ?

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[Wien] How to read Electron density Plot ?

If its convenient for you Do provide me some steps that how can I draw the plane with the computed electron density directly in the 3D view of the crystal ? Usersguide, sec. 3.11.1, in particular Fig. 3.7. Stefaan

[Wien] error Lapw0

?nez Estudiante Doctorado en Ciencias - F?sica DEPARTAMENTO DE F?SICA CINVESTAV. M?xico. CINVESTAV - M?XICO D.F. -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120420/67ee74fc/attachment.htm

[Wien] scp error

Dear Sir/Madam, I am running WIEN2k on a cluster. I usually use 4 nodes with each node having 8 cores and 8G memory. The queue system is torque. I first did the scf calculation to convergence. Then, I tried to calculate the density of states. I used the following command: x lapw2 -qtl -p -it.

[Wien] how to see exact values of refractive index, extinction coefficient, optical conductivity, Reflectivity and absorbtivity ?

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