[Wien] construction of super cell for AFM calculation

Dear Wien 2k users, I am working on full Heusler alloys. To compare optimized energy in nonmagnetic, ferromagnetic and antiferromagnetic states, I constructed supercell of 2x2x2. As there is no doping or vacuum creation, I just named the position of atoms as atom1, atom2 etc(explained in user guid

[Wien] Electron density plot in 111&110 plane.

Dear Wien 2k users. I am working on Heusler alloys.To plot electron density for 100 plane is given user guide.Without using X_Crysden,how to change case.in5 file to plot electron density for 110,&111plane. Thanks all in advance. ___ Wien mailing list Wien

[Wien] effective mass calculation from electronic band structure

Dear wien 2k users , Greetings . I am working on Heusler alloys for thermoelectric applications . During literature survey I read a journal Phys. Status Solidi A, 1–16 (2015) / DOI 10.1002/pssa.201532595.Gerhard H. Fecher. In this paper author has calculated effective mass for ZrNiSn. in different

[Wien] Constrained U Calculations

Dear Wien2k users I went through the instructions to calculate constrained Hubbard potential for NiO. (I tried the instructions as provided in Calculating the effective U in APW methods - NiO by Georg K. H. Madsen and Pavel Nov´ak (Dated: June 19, 2007)) I tried applying the same for NiO. However

[Wien] Ruthenium based Heusler Alloys - Hubbard potential

Dear Wien 2k users I am working on Ruthenium based Heuslers alloys. I need Hubbard potential for Ru. In literature survey, I have come across the following article . I. I. Mazin and D. J. Singh, Electronic structure and magnetism in Ru based perovskitesarxiv.org/pdf/cond-mat/970216 : May I use t

[Wien] Hubbard potential for Ru

Dear Wien 2k users I am working on Ruthenium based Heuslers alloys .I need Hubbard potential for Ru. In literature survey, I have come across the following article . I. I. Mazin and D. J. Singh, Electronic structure and magnetism in Ru based perovskitesarxiv.org/pdf/cond-mat/970216 : May I use the

[Wien] (no subject)

*Hi wien2k users * *I have been working on a full Heusler alloy Ru2TiSi. Number of valence electrons are 24 and magnetic moment is zero. So, I performed a calculation without spin polarization. I observed that there was a very small DoS (0.33 /Ry)crossing at fermi level,they were due to d electron

[Wien] Need help === Query in installing TRIQS

Dear Wien2k users, I want to run DMFT for highly correlated material. So, I wanted to install TRIQS. I havve installed python. which python returns the appropriate python file location. (see below) (.my_python)linux-poo0:~/triqs.build # which python /root/.my_python/bin/python However TRIQS ins

[Wien] thanks

Dear Dr pieper,Dr Gerhard,Dr Lyudmila, Thanks a lot for the answers. sorry for the delayed response. Dr Lyudmila I understood the error from the search results. My RMT selection was wrong.. I will change that. Dr piper . I want to do AFM calculation just to find minimum energy for the compound o

[Wien] afm calculation - error in LAPW1 - during SCF cycle of AFM Calculation

Dear wein 2k users, Greetings. I have been working on full heusler alloys. I have performed optimization calculation for a compound in non magnetic and in spin polarisation (FM state). I I also wanted to perform AFM calculation. With the help of the user guide and with some mail threads in the

[Wien] Can we perform layered AFM calculations with Wien2k?

Ref: Electronic Structure, Chemical Bonding, and Finite-Temperature Magnetic Properties of Full Heusler Alloys Authors: YASEMIN KURTULUS, MICHAEL GILLEßEN, RICHARD DRONSKOWSKI* DOI 10.1002/jcc.20308 online in Wiley InterScience (www.interscience.wiley.com). Ref to the article (Page 93) mention