[ase-users] spin polarization calculation by ASE-SIESTA

[Reza Behjatmanesh-Ardakani]

Hi Developers,
Please ignore the definition of block "%block DM.InitSpin" automatically in
FDF file generated by ASE.
 In SIESTA when this block presents in FDF file without any spin value, it
tries to do a non-polarized calculation even if the user used "Spin
collinear" (please see the manual of SIESTA).
So, the command "Spin collinear" does spin-polarization if this block is
not present in FDF or at least the magnetic moment of one atom is defined.
Thanks
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://listserv.fysik.dtu.dk/pipermail/ase-users/attachments/20210501/23c81992/attachment.htm>