The ABINIT Users Mailing List ( CLOSED )

["Wu Rongqin" <g0203654@nus.edu.sg>]

Dear all,

 

When I read abini（respfn）, it tells something like this:

Limitations of the present implementation :

• Insulators and metals are possible, but some caution is in order for metals : Only simple mixing (iscf=2) or Anderson mixing (iscf=3) may be used for self-consistency. diemix<=0.5 is recommended.
• LDA only. GGA xc is not yet coded.
• Non-spin-polarized systems. Spin polarization has been carried along in the code modifications, but not tested.
• No spin-orbit coupling. This has not been coded, and appears to be quite challenging.
• Legendre polynomial treatment of non-local psps (useylm=0) only.
• Symmetry is presently used to skip redundant k points in the BZ sum, but not to skip redundant strain perturbations.

The 3^rd point tells that non-spin-polarized systems can be done by abinit, but there is a publication using abinit to do response calculation:

Physical review B, volume 65, 214302, by M.Veithen and Ph.Ghosez.

In which the ferroelectric phase of LiNbO3 is calculated.

So I want to know on earth whether abinit, the lasted version, can work on spin-polarized system or not.

 

Rongqin Wu