[Wien] Fermi - Error in Band structure calculation

Hi Prof Blaha and Wien2k users, I am trying to calculate the spin polarized band structure of a semiconducting supercell with a transition metal impurity. It works fine when the calculation is performed without spin-orbit interaction but for spin-orbit it gives me the following error:

[Wien] Question about MPI parallelization

Dear All, We are trying to calculate a big system with more than 200 atoms with MPI parallelization and we started with RKmax=3.5~4. GGA potential is used and it is magnetic system without inversion. We had MPI errors and have been tried to resolve this issue already a couple of weeks and

[Wien] Fermi - Error in Band structure calculation

You missed a step, see below: Fhokrul Islam schrieb: Hi Prof Blaha and Wien2k users, I am trying to calculate the spin polarized band structure of a semiconducting supercell with a transition metal impurity. It works fine when the calculation is performed without spin-orbit

[Wien] Fermi - Error in Band structure calculation

Thank you very much for pointing out the mistake. From: wien-bounces at zeus.theochem.tuwien.ac.at [wien-bounces at zeus.theochem.tuwien.ac.at] On Behalf Of Peter Blaha [pbl...@theochem.tuwien.ac.at] Sent: 25 September 2009 09:19 To: A Mailing list for

[Wien] Planes in valence charge density

atomic densities) for specific planes? Thank you in advance. -- Alpa Dashora -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20090925/fd3cf82e/attachment.htm

[Wien] Planes in valence charge densityalpa dashora escribió:

The best plane is (in file WS2.in5): 1 0 0 0 1 0 1 0 1/2 which is a vertical plane WS2.in5: 1 0 0 1 # x, y, z, divisorof origin 0 1 0 1 # x, y, z, divisorof x-end 2 0 1 2 # x, y, z, divisorof y-end 3 2 3

[Wien] Surface states

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