STATE Example †

Some examples of STATE run are introduced in this section. More detail will be described in the tutorial.

  • Preliminary
  • CO molecule - SCF calculation of a molecule
  • Crystalline Si - SCF band structure calculations of a solid
  • Crystalline Na - SCF calculation of a solid
  • Crystalline Mg - SCF calculation of a solid
  • Crystalline Ni - SCF calculation of a solid with spin polarization
  • C2H4 - Structural optimization of a molecule
  • Crystalline Al - Cell optimization of a solid and the band structure calculation
  • Cl/Al(100) - Structral optimization and vibrational mode analysis of an adsorption system
  • C6H6 - Visualization of molecular orbitals
  • TiO2 - DFT+Hubbard U correction for the d states