Re: [Wien] Querry in a resultant structure

Thank you pieper for your answer I am studying the magnetic order of type III with Ni1,Ni2 up and Ni3, Ni4 down according the figure included. This is the procedure that I adopted: -supercell 1x1x1 P to make the 4 atoms Ni indepedent a - I make the Ni1 and Ni2 to be the atom Ni1 and the atoms

[Wien] Wisdom on treating CrN+ oxides

Does anyone have any wisdom on how to handle for thermodynamics different chromium oxides (with dopants)? At the LDA+U level it is a mess as the U for Cr2O3 is large but that for CrO2 is small according to the literature, about a factor of 10 difference. I am not sure that any hybrid can handle

[Wien] error

Hi all, I am a new Wien2k user. I got this error by initialize calc. "/home/maslan/WIENROOT/dstart : Command not found" how can I solve this problem. Thanks. Metin Aslan ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at

Re: [Wien] error

As the error message tells you, it cannot find the dstart executable file.  Either you need to compile to create the file with siteconfig, fix the WIENROOT (and/or PATH) variables in your .bashrc, or try the pre-compiled executables (WIEN2k_17.1_executables.tar.gz).