Re: [Wien] Methods to change spin states

Dear Pavel, Thanks. Probably this and other small utilities should go into a directory somewhere that is on the unsupported page. On Thu, Oct 26, 2017 at 8:15 AM, nov...@fzu.cz wrote: > Dear Laurence, > > when we calculated the exchange integrals by subtracting total energy of >

Re: [Wien] Methods to change spin states

Dear Laurence, when we calculated the exchange integrals by subtracting total energy of different spin configurations we first converged single configuration. Starting .clmup(dn) and .vorbup(dn) for next configuration were obtained by fliping the selected spin. To this end simple programs were

[Wien] Methods to change spin states

Anyone have any suggestions about approaches to change in a fairly controlled fashion final spin states. (I am asking because different spin states can be local minima, so some sort of search over them can be needed.) The methods I know of are (briefly): a) Change case.inst and use lstart &