第一原理分子動力学プログラム STATE Senri Wiki
開始行:
[[計算コードの使い方/STATE]]
*STATE Tutorial [#mea40d5a]
**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_L1...
--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 pro...
Programs are usually placed in a directory of STATE/...
(2) Prepare PSEUDOPOTENTIAL data (For example, "H_lda1/#v...
Potential data are usually placed in a directory of ...
(3) Prepare INPUT FILE (nfinp)
Refer "CO calculation" page to understand how to mak...
Input file is usually placed in the Project directory.
Project directory is usually placed in a directory o...
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...
Command-> grep ETOT: nfout~
1.2 Confirm/garantee calculation accuracy
Calculate models with changing calculation conditions an...
--Cut-off energy of basis set (for wave functions and for...
--Super-cell size
--(Number of division of Boullilen zone)
1.3 Equilibrium atomic distance
Calculate models with several inter-atomic distances and...
**Si Bulk [#l43967e9]
--Cell structure (dia)
--Lattice Symmetry (Space group=227)
-Energy (Convergence)
--Cut-off of basis function(for wave functions and for el...
-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...
**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_C2...
-Visualization of atomic motion &ref(計算コードの使い方/S...
-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
終了行:
[[計算コードの使い方/STATE]]
*STATE Tutorial [#mea40d5a]
**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_L1...
--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 pro...
Programs are usually placed in a directory of STATE/...
(2) Prepare PSEUDOPOTENTIAL data (For example, "H_lda1/#v...
Potential data are usually placed in a directory of ...
(3) Prepare INPUT FILE (nfinp)
Refer "CO calculation" page to understand how to mak...
Input file is usually placed in the Project directory.
Project directory is usually placed in a directory o...
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...
Command-> grep ETOT: nfout~
1.2 Confirm/garantee calculation accuracy
Calculate models with changing calculation conditions an...
--Cut-off energy of basis set (for wave functions and for...
--Super-cell size
--(Number of division of Boullilen zone)
1.3 Equilibrium atomic distance
Calculate models with several inter-atomic distances and...
**Si Bulk [#l43967e9]
--Cell structure (dia)
--Lattice Symmetry (Space group=227)
-Energy (Convergence)
--Cut-off of basis function(for wave functions and for el...
-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...
**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_C2...
-Visualization of atomic motion &ref(計算コードの使い方/S...
-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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