[Wien] Columns in Help files

Dear Prof. Blaha and Wien2k users, I am interested to learn more about case.helpup031. I have such file which has BAND# 47 E= 1.70440 WEIGHT= 0.000 L= 00.0 0.000 0.000 0.000 0.000-0.000 L= 1 16.20251 15.706 0.486 0.016 0.045

Re: [Wien] Constrained DFT for excited state calculations

Dear Dr. Hashemifar, My answer might be slightly too late, but might be of some help to you. You can take a look at our papers J. Phys.: Condens. Matter 27 (2015) 206003 (7pp) and Journal of Magnetism and Magnetic Materials 563 (2022) 169885. This can be done. Our implementation is to change

Re: [Wien] Occupying high energy states without FERMI error

th NE+1 > electrons and set an appropriate EMIN in lapw2 (x lapw2 -sc -emin xxx), > where xxx could be EF of the ground state). Mixer will then add the > clmval and clmsc files together. But you always have the problem: you do > this for the whole crystal). > > Am 15.09.2020 um 22:26 s

[Wien] Occupying high energy states without FERMI error

Dear Professor Blaha and Wien users, I am interested in states in conduction bands, but I am not interested to get a Fermi energy (and I have no Fermi error in the ground state run). I occupy some conduction states (removing some from valence bands) with some electrons by changing the weight

[Wien] Decomposition of Density of States

Dear Dr. Blaha, For some reason, my message below did not get posted. Would you please kindly check it to see whether my email address is in your database? Thanks! Guoping --- Dear Prof. Blaha and Wien2k users, Greetings! I have a short question on the

[Wien] Density of States decomposition

Dear Prof. Blaha and Wien2k users, Greetings! I have a short question on the density of states decomposition for CrO2 with spin polarized calculation. It has rutile TiO2 structure, but with a small distortion along the apex oxygen atom. My case.qtlup file has the following heading LATTICE

Re: [Wien] Larger basis at higher energy scales

Dear Dr. Blaha, Thank you so much for your great help! I was unaware of the new feature HELOs and HDLO. I just downloaded WIen19 version. I will try to use them in my calculation. I am sorry that I forgot to mention that I need states both a few eV above the Fermi level up to several Rydberg

[Wien] Larger basis at higher energy scales

Dear Dr. Blaha and Wien2k Users, I am interested in the constraint excited states calculation a few eV about the Fermi level, so I have to add a few local orbitals at those higher energies (see my case.in1 below). I also use LAPW basis instead of APW (which is not flexible for delocalized