Re: [Wien] Problem with DOS

Dear Dr. Martin Pieper Thank you very much; the problem was resolved Le mer. 16 janv. 2019 à 13:05, pieper a écrit : > Assuming that by 'very fine band' you mean a very narrow band my first > guess would be that it is missing in your DOS because it sits between > two energies on the energy

[Wien] Question about the sign (orientation) of the Efield

Dear Wien2k users, I have a question concerning the direction of the Electric field applied using the zig-zag potential (via case.in0). Following the paper of Stahn et al, PHYSICAL REVIEW B, VOLUME 63, 165205 (2001), Page 7, Fig. 7 one can see that: - corresponding to the descending Vext

Re: [Wien] Problem with DOS

Assuming that by 'very fine band' you mean a very narrow band my first guess would be that it is missing in your DOS because it sits between two energies on the energy axis of the plot. Focus the energy range where your DOS is calculated on the interval where the band actually is. Good luck,

[Wien] proper k-points for Nd

Dear Wien2k users I'm using wien2k version 17.1 installed on Ubunto 18.04. As a part of investigation of intermetallic phases in Al-Ti-Nd system, I need to calculate the enthalpy of formation of few phases in that system. For that purpose, I start calculating enthalpy (equal to energy at 0K) for

Re: [Wien] somethint about the symmetry in the struct file

In addition to Gavin's comments: I believe you want to do a permutation of the list of symmetry operations placed by symmetry at the end of case.struct. You want to do this in file case.struct_st, NOT in case.struct? To my best knowledge you can change whatever you want in file