[Wien] calculating Ionic charge

2012-02-22 Thread pu...@iitk.ac.in
Dear Wien2k users Can anyone tell me how to calculate the ionic charge for an atom inside unitcell? I will give you an example which is published on PRB PHYSICAL REVIEW B 79, 054510 (2009) They have calculated Ionic charge and Bader charge for individual atoms in the compound LaOFeP which is

[Wien] mbj and SO conflict?

2012-02-22 Thread bruce.tian
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[Wien] Spin-orbit coupling in magnetic compounds

2012-02-22 Thread Madhav Ghimire
on it. I will be glad if someone can solve my problem. Best wishes -- M. P. Ghimire NIMS, Japan -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120222/070e8193/attachment.htm

[Wien] how to define magnetic moments in directions other than Z-axis

2012-02-22 Thread Rocquefelte
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[Wien] Spin polarization calculation of Pauli Paramagnet

2012-02-22 Thread Peter Blaha
A magnetic material above the Curie/Neel temperature is usually still spin-polarized, i.e. the atoms have localized magnetic moments, only the long range order is lost and the moment may fluctuate,. The best simulation in a static bandstructure approach would probably be using a big supercell

[Wien] mbj and SO conflict?

2012-02-22 Thread Peter Blaha
We have seen that there id a problem in the interstital region. You cannot fix it without: repeating the calculations from the beginning follow the advise given earlier (SO) eventually increase the PW factor in case.in0(_grr) from 2 to eg. 4 Most importantly: Once the density is wrong (for

[Wien] Spin-orbit coupling in magnetic compounds

2012-02-22 Thread Peter Blaha
Something happened when initializing spin-orbit. I recommend to run dstart and start over again. Am 22.02.2012 06:01, schrieb Madhav Ghimire: Dear Peter Blaha and wien users, I am trying to run one magnetic systems which is half-metallic in its ground state. I tried to carryout its DOS

[Wien] Spin-orbit coupling in magnetic compounds

2012-02-22 Thread Madhav Ghimire
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[Wien] ubuntu hup command error?

2012-02-22 Thread aeljar...@el.ub.edu
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[Wien] Spin-orbit coupling in magnetic compounds

2012-02-22 Thread Madhav Ghimire
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[Wien] ubuntu hup command error?

2012-02-22 Thread Gavin Abo
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[Wien] plz help required

2012-02-22 Thread arqum hashmi
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[Wien] plz help required

2012-02-22 Thread Peter Blaha
Why don't you test supercell and see what comes out. R lattices will be converted into a 3x larger H cell by supercell. And using this H cell, you can then add vacuum,. as you want. Am 22.02.2012 12:57, schrieb arqum hashmi: Dear Prof Blaha and Wien2k users, i am working on rhombohedral

[Wien] plz help required

2012-02-22 Thread arqum hashmi
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[Wien] plz help required

2012-02-22 Thread arqum hashmi
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[Wien] plz help required

2012-02-22 Thread Peter Blaha
The most flexible way is the structeditor in WIEN2k which allows also to create a [012] plane. (be sure, you know wether this plane is with respect to R or H axis !!!) But this requiresoctave (and dx) and a little playing around Am 22.02.2012 14:29, schrieb arqum hashmi: Thanks a

[Wien] plz help required

2012-02-22 Thread arqum hashmi
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[Wien] mBJ + U

2012-02-22 Thread Pablo de la Mora
Thank you. This seems to be an interesting issue, I will try it. El 12/02/12 14:44, Peter Blaha escribi?: mBJ is too weak to act sufficiently on the localized 4f states. So most likely mBJ + U gives the better solution, but probably the U should be smaller than in LDA+U, because mBJ already