[Wien] interstitial magnetic moment in AFM calculations

Dear WIEN developers and users: [Questions] Why wasn't the interstitial magnetic moment (MMINT) constrained to zero in runafm_lapw calculations? Is this a bug in runafm_lapw or something else? [Symptoms] - I am running wien2k_14.2 on a linux cluster with ifort_12.1.3 compiler plus MKL. - All

[Wien] W2web is not running?????

I recently ordered WEIN2K_14.2 and I have installed its sequential version in my ubuntu 14.10, intel core i7 machine. I have Intel composer_xe_2015 free trial version for ifort, icc and mkl. The Wein2K has been compiled correctly, without any errors. When I try to set up w2web it works as follows:

Re: [Wien] interstitial magnetic moment in AFM calculations

Seems your case.inclmcopy file is NOT correct. In some cases the opposite can happen, namely that runsp yields a ferrimagnetic state, but runafm must yield :MMTOT=0 (when the inclmcopy file is correct). However, I do not really understand your messages about MMI001=3 (it is never integer

Re: [Wien] W2web is not running?????

In SRC_w2web/bin/w2web on line 656, I suggest that you use a text editor to change Failed to open file to Failed to open file $full. By adding $full, it might output in the error message what file it cannot open. After saving the change to the w2web file, you will need to kill all running

[Wien] (no subject)

Dear wien2k users: I am a new Wien2k user . I am running version 13.1 on debian7.7.0 compiling with gfortran. The purpose of my calculations is to get the DOS of Fe2CrAl including the spin-orbit coupling. I am following the user guide for this calculation. runsp_lapw save_lapw case_nrel

[Wien] Value of the Hubbard U and Hund exchange J

Dear WIEN2k community, I am interested in evaluating the Hubbard U and sometime ago I tried; WIEN2k-Textbooks: Notes about constraint LDA calculations to determine U by G. Madsen and P. Novak (not updated) but I did not get very good results, U was

[Wien] Question about symmetry of detector position in TELNES calculation

I have a question about setting DETECTOR POSITION for TELNES. TELNES has a keyword DETECTOR POSITION with two parameters, theta_x and theta_y, and I'm using this to analyze the scattering angle dependency of EELS. When the crystal has symmetric rocksalt structure, the intensity

Re: [Wien] Question about symmetry of detector position in TELNES calculation

Can you share your calculation with me (e.g. Dropbox link)? I'm aware of an issue (fixed in developers version) that could apply here. Cheers, Kevin On Wed, Apr 15, 2015 at 12:42 AM, Atsushi Yamaguchi yatsu...@eels.kuicr.kyoto-u.ac.jp wrote: I have a question about setting DETECTOR