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]
**Exercise 1. 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);
&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

-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)
1.1 Run STATE code 

(1) Prepare STATE executable code. (STATE)
     Get fortran program and Makefile and compile the program. Then, executable code "STATE" will be generated.)
     Programs are usually placed in a directory of STATE/src/STATE_(version number)/ .
(2) Prepare PSEUDOPOTENTIAL data (For example, "H_lda1/#vnew.data" or "pot.H_lda1" for hydrogen) 
     Potential data are usually placed in a directory of STATE/gncpp.
(3) Prepare INPUT FILE (nfinp)
     Refer "CO calculation" page to understand how to make an input file.
     Input file is usually placed in the Project directory.
     Project directory is usually placed in a directory of STATE/outs
     Refer CO molecule.
[[CO molecule>計算コードの使い方/STATE/CO molecule]]

(4) Prepare JOB SCRIPT.
     Job script is usually placed in the Project directory.

(5) Execute the SCRIPT. (By interactive or submitting.)

-Success or fail?

(1) Confirm nfout generated.

(2) Check total energy convergence and the number of self-consistent iterations to obtain convergenced result

     Command-> grep ETOT: nfout～

1.2 Confirm/garantee calculation accuracy
 Calculate models with changing calculation conditions and find an appropriate condition. 
--Cut-off energy of basis set (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

1.3 Equilibrium atomic distance
 Calculate models with several inter-atomic distances 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

---sample input data
&ref(計算コードの使い方/STATE/資料のダウンロード/nfinp_Si_dia);


**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
---sample input data
&ref(計算コードの使い方/STATE/資料のダウンロード/nfinp_C2H4md);
-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