Re: [Wien] wannier functions

Thank you for kindly response. Warm Regards --- Jyoti Thakur National Post-Doctoral Fellow, Department of Physics & Astrophysics, University of Delhi New Delhi-110007, (New Delhi) INDIA *always think +ve.* On 28 February 2018 at 11:45, Jyoti Thakur wrote: >

[Wien] Fwd: XMCD_Optic_error

Respected Sir I am trying to run the XMCD calculations for simple case of bcc Fe. I saw in WIEN2k mailing list related to XMCD problems; https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg07677.html I have followed these steps: 1) runsp_lapw -p 2) runsp_lapw -so -p after initso_lapw

Re: [Wien] Reg: File to get the number of electrons in majority and minority spin cases for d-orbital

you find the charges and magnetic moments inside the spheres as well as the interstitial in the file case.scfm (indeed also in case.scf) Your remark " As these compounds are metallic in nature the arrived magnetism is due to the itinerant electrons." might not be the truth, in case of Mn you

Re: [Wien] Reg: File to get the number of electrons in majority and minority spin cases for d-orbital

The number of majority and minority spins per orbital (within the muffin tin sphere of the atom only!) is given in a series of numbers in the :QTLxxx line, where the :PCSxxx line above it tells you what every number means. For instance: :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,

[Wien] Reg: File to get the number of electrons in majority and minority spin cases for d-orbital

Dear Wien2K, I am working on magnetic metallic systems which are having Mn atoms, which are responsible for magnetic nature in these systems. As these compounds are metallic in nature the arrived magnetism is due to the itinerant electrons. Here i just want to know the number of electrons in

Re: [Wien] Extra vertical lines in bandstructure in spaghetti

Thanks Prof. Blaha.  I tried it on my test case, andthe lines only appear on the M, K, and GAMMA points now. So, it seems to work fine now.  The case.bands.agr plot does not show SIGMA like the case.spaghetti_ps does.  However, I can manually add the SIGMA (or other special labels) in xmgrace