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計算コードの使い方/STATE

STATE Tutorial †

Exercise 1. H2 †

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

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

(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)

1.3 Equilibrium atomic distance

Calculate models with several inter-atomic distances and find the equilibrium atomic distance.

Si Bulk †

• 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 †

• Cell structure (fcc)
• Lattice Symmetry (Space group=225)
• DOS
• Equilibrium cell constant

Ni Bulk †

• spin polarization
• DOS
• Equilibrium cell constant

C2H4 †

• Quenched MD
• Finite temperature MD
• Visualization of atomic motion state2axyz_dup_thin_primitive_3d_.pl
• Vibration analysis

Cl on Au surface †

• Stable adsorption site (on top, bridge, hollow)
• NEB including CINEB

??? Band structure

1. Structure and Space group

   http://cst-www.nrl.navy.mil/lattice/index.html