hOW isVASP surface simulations, calculations
Posted: Sun Oct 03, 2010 10:19 pm
Dear VASP forum and admin;
First, I apologize to you for my english.
my english is very bad. but, at the same time i have a problem.
i want to analysis Si(111) clean surface or adsorbed gorup IV on Si(111) elements by using VASP.
Can you learn to me step by step processes?
1. lattice constant calculations
contents of incar,
contents of kpoints etc.
2. build atomic structure
primitive cell
unit cell
stack factor and export parameters
supercell (vacuum, how make build?)
etc.
3. band calculations
contents of:
incar
poscar (fcc)
kpoints
4. projected band graph
contents of:
incar
poscar
kpoints
etc.
5. DOS calculations
6. Charge calculations
or give me a link of tutorial of this material.
thank you.
First, I apologize to you for my english.
my english is very bad. but, at the same time i have a problem.
i want to analysis Si(111) clean surface or adsorbed gorup IV on Si(111) elements by using VASP.
Can you learn to me step by step processes?
1. lattice constant calculations
contents of incar,
contents of kpoints etc.
2. build atomic structure
primitive cell
unit cell
stack factor and export parameters
supercell (vacuum, how make build?)
etc.
3. band calculations
contents of:
incar
poscar (fcc)
kpoints
4. projected band graph
contents of:
incar
poscar
kpoints
etc.
5. DOS calculations
6. Charge calculations
or give me a link of tutorial of this material.
thank you.