[Wien] band character plotting

2011-04-23 Thread Peter Blaha
It refers to the local coordinate system. 2 simple choices: After the scf cycle and beforex lapw2 -qtl -band, you can change the local rot.mat. in case.struct to the unit matrix. Please note: This gives valid results ONLY for ISPLIT=8, i.e. all 3 p and 5d orbitals are inequivalent. Do not

[Wien] mbj potential in the case without inversion symmetry

2011-04-23 Thread Peter Blaha
I guess the UG says, that this restriction applies ONLY for spin-polarized systems !!! Am 22.04.2011 15:12, schrieb ali ghafari: Dear Prof. P. Blaha I applied successfully mbj potential with spin orbit interaction without spin-polarized in the ZrTe2 (space group 164) for band structure

[Wien] Interesting effect of RLO's with Spin Orbit

2011-04-23 Thread Peter Blaha
Most likely, you ran into approximate linear dependency and got ghostbands in the occupied regions, so that EF dropped into the valence bands. It does not make sense to add RLOs for O-p Am 21.04.2011 13:30, schrieb David Tompsett: Dear All, I have been performing calculations with GGA+U

[Wien] please help me

2011-04-23 Thread hossien rahnama
://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110423/dd3fc701/attachment.htm

[Wien] How to Search WIEN2k Archive to see if my question previously answered?

2011-04-23 Thread Ghoghnous
... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110423/e5dab498/attachment.htm

[Wien] problem regarding supercell

2011-04-23 Thread Pooja Rana
attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110423/f56c79c6/attachment.htm

[Wien] mbj potential in the case without inversion symmetry

2011-04-23 Thread ali ghafari
/wien -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110423/6663f617/attachment.htm -- next part -- A non-text attachment was scrubbed... Name: ZrTeSe.in1c Type: application/octet

[Wien] weird behaviour between different machines

2011-04-23 Thread pascal boulet
An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110423/f958c7cb/attachment.htm

[Wien] weird behaviour between different machines

2011-04-23 Thread Laurence Marks
You need to provide more information: 1. Which subprogram failed, mixer or something else? 2. What line in the subprogram (use appropriate debug/line output option for Sun) 3. What is in the error output, and the normal output of the subprogram N.B., the error information does not make sense to