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計算コードの使い方/STATE

STATE Tutorial †

H2 †

nfinp_L10.0_G7.5_GP20.00

• Super-cell size=10.0 x 10.0 x 10.0
• Cut-off for wave functions=7.5Ry
• Cut-off for density=20.0Ry

Practice †

• Run STATE code

  Make a script file and run STATE code with input file downloaded.
  Attention: Use potential files "H_lda1/#vnew.data" or "pot.H_lda1"

• Success or fail?

  Checkout total energy convergence and the number of self-consistent iterations to obtain convergenced result
   grep ETOT: nfout～

• Calculation accuracy
  • Cut-off of basis function (for wave functions and for electrnic densities)
  • Super-cell size
  • (Number of division of Boullilen zone)

    Calculate models with different cut-off energy conditions and supercell sizes and find an appropriate condition. 

• Equilibrium atomic distance

  Calculate models with different lattice constants and find the equilibrium atomic distance.

Si Bulk †

• Cell structure (dia)
• Lattice Symmetry (Space group=227)

• Energy (Convergence)
  • Cut-off of basis function(for wave functions and for electrnic densities)

• Equilibrium cell constant
• Visualization of electron density distribution

Al Bulk †

• Cell structure (fcc)
• Lattice Symmetry (Space group=225)
• DOS
• Equilibrium cell constant

Ni Bulk †

• spin polarization
• DOS
• Equilibrium cell constant

C2H4 †

• Quenched MD
• Finite temperature MD
• Visualization of atomic motion state2axyz_dup_thin_primitive_3d_.pl
• Vibration analysis

Cl on Au surface †

• Stable adsorption site (on top, bridge, hollow)
• NEB including CINEB

??? Band structure

1. Structure and Space group

   http://cst-www.nrl.navy.mil/lattice/index.html