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
*STATE Tutorial [#mea40d5a]

H2		Energy (Convergence), Equilibrium atomic distance
Si Bulk 		Cell structure (dia), Lattice Symmetry (Space group=227), Energy (Convergence), 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		Finite temperature MD, Visualization of atomic motion, Vibration analysis
Cl on Au surface	Stable adsorption site (on top, bridge, hollow), NEB, CINEB
**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
+Structure and Space group
 http://cst-www.nrl.navy.mil/lattice/index.html