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M-SPARC v1.0.0

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@phanish-suryanarayana phanish-suryanarayana released this 03 Feb 21:54
v1.0.0
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The main features of M-SPARC v1.0.0 include

  • Boundary conditions for crystals, surfaces, wires, and molecules.
  • Calculation of ground state energy, atomic forces, and stress tensor.
  • Unconstrained collinear magnetization via spin polarized calculations.
  • Structural relaxation and molecular dynamics (MD).
  • LDA and GGA exchange correlation functionals.
  • ONCV and TM pseudopotentials in psp8 (ABINIT) format.
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