Dear Cheng-Pin Yen (just for keeping our mailing list browsable: you answer to the list, as we were discussing the problem of setting spin at different orbitals in a desired manner, and using DMtune to this end:-)
On Tue, 1 Apr 2008, Cheng-Pin Yen wrote: | Thanks a lot for your helping. | I will tune InitSpin block first in fdf input file. If it solves your problem, that's the best solution. | DMtune tools seems to be difficult to use for me ... | I have compiler DMtune in linux . | But I do not know what option to choose for my system . | Is option 5 or 7 right way to do this ? In fact none of them; 7 deals with non-collinear case which is not yours, and 5 inverts the spin, but this is again not what you want. You want one case with spin, and the other without. So it could be rather playing around with options 3 and 4. Option 4 smashes down the magnetism which is undesired, and option 3 allows to introduce spin moment on selected orbitals - one or more, in a row, and by repeating this you can generate any desired pattern of spins up or down. The use of DMtune is very straightforward - you start the script and answer its questions. However, you must be able to count your basis orbitals and know which one belongs to which atom and which (l,zeta-)states. Note that this will give you only the manipulated density matrix, which has no guarantee to survive in this spin configuration after some iterations. Good luck, Andrei +-- Dr. Andrei Postnikov ---- Tel. +33-387315873 ----- mobile +33-666784053 ---+ | Paul Verlaine University - Institute de Chimie, Physique et Mat\'eriaux, | | Laboratoire de Physique des Milieux Denses, 1 Bd Arago, F-57078 Metz, France | +-- [EMAIL PROTECTED] ------ http://www.home.uni-osnabrueck.de/apostnik/ --+
