[[計算コードの使い方/STATE]] *STATE Tutorial [#mea40d5a] **H2 [#k086731f] &ref(計算コードの使い方/STATE/資料のダウンロード/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 [#lfeb8c55] -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 [#l43967e9] --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 [#r6bcd8e0] -Cell structure (fcc) -Lattice Symmetry (Space group=225) -DOS -Equilibrium cell constant **Ni Bulk [#ie9fa5b3] -spin polarization -DOS -Equilibrium cell constant **C2H4 [#dc18f150] -Quenched MD -Finite temperature MD -Visualization of atomic motion &ref(計算コードの使い方/STATE/資料のダウンロード/state2axyz_dup_thin_primitive_3d_.pl); -Vibration analysis **Cl on Au surface [#b321199b] -Stable adsorption site (on top, bridge, hollow) -NEB including CINEB ??? Band structure +Structure and Space group http://cst-www.nrl.navy.mil/lattice/index.html