- 追加された行はこの色です。
- 削除された行はこの色です。
[[計算コードの使い方/STATE]]
*STATE Tutorial [#mea40d5a]
**H2 [#k086731f]
**Exercise 1. 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
1.1 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
1.2 Confirm/garantee 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
1.3 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
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