第一原理分子動力学プログラム STATE Senri Wiki

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[[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/state2axyz_dup_thin_primitive_3d_.pl);

-Energy (Convergence)
--Number of self-consistent iterations 
 Checkout energy convergence
 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) 

-Equilibrium atomic distance
 Training: Calculate models with other lattice constant and deduce equilibrium lattice constant

**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