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RMGDFT / rmgdft

RMG is an Open Source code for electronic structure calculations and modeling of materials and molecules. It is based on density functional theory and uses a real space basis and pseudopotentials.
GNU General Public License v2.0
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spin orbit coupling #27

Closed WenchangLu closed 1 year ago

WenchangLu commented 5 years ago

For heavy metal systems, spin orbit coupling is necessary.

WenchangLu commented 4 years ago

spin orbit coupling works now for a simple test, fcc Pt bulk. The attached is the band structure from RMG and QE Pt band spinorbit

WenchangLu commented 4 years ago

stress and force calculations are added for spin-orbit coupling. Only LDA is supported for stress. Gradient correct in the case of noncollinear/SOC has not been implemented.