[Wien] post doc position at Arizona State Univ.

2018-10-09 Thread Peter Blaha
Postdoctoral position in Theoretical Condensed Matter Physics. The Department of Physics at Arizona State University invites applications for a post-doctoral position in Condensed Matter Theory in the group of Prof. Antia Botana. Starting date is as early as November 15, 2018. The position

Re: [Wien] How to edit case.dmatup/dn files for desired spin magnetic moment of atoms?

2018-10-09 Thread Peter Blaha
There are 2 different topics: one is: how can I manipulate the spin state. Besides the methods listed below (runfsm works only for a ferromagnet !), one can directly change the dmatup/dn files. If you look at your dmat files, for the first atom !! (Eu) you find values close to 1 (0.9xx) in

Re: [Wien] How to edit case.dmatup/dn files for desired spin magnetic moment of atoms?

2018-10-09 Thread Laurence Marks
This is not trivial. It also may not work; you can only reduce the spin state if there is a true local minimum, otherwise it will pop out of the state. Two approaches, which can be combined: 1) Use runfsm_lapw For this: a) Save your previous calculation b) Read *carefully the documentation.* *c)