[Wien] (no subject)

Hello all, can I get help to install wien2k code in macbook pro M1 chip? It shows error in compiling and installation. Packages used in linux installation arenot working in macbook. Shalika, Tribhuvan University ___ Wien mailing list

[Wien] Ca2CrOsO6

Thank you for the response ,sir. Actually I am doing with LDA and GGA on Ca2CrOsO6 compounds and facing the spin disorder problem . when I provide different magnetic configuration like ,uddu,udud ,uudd to run scf cycle ,after some itiration its spin changes automatically and gives same

[Wien] Spin changes

Dear wien2k users, when I provide different magnetic configuration like ,uddu,udud ,uudd to run scf cycle ,after some itiration its spin changes automatically and gives same minimum energy after convergence . So it being difficult to find the most stable state .. Why this happens and how to

[Wien] Optimization of monoclinic structure

Dear all, Thank you for your suggestions . Now I have a bit confusion like while optimizing monoclinic structure does A, B,C,and GAMMA changes at the same time or we need to do them separately? Also while running optimization, after first cycle it shows ERROR and stops running. LIKE THIS.. 46.9u

[Wien] relaxation

Hi sir, I want to learn the steps optimisation of monoclinic crystal ? ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: