Input - Revision history

Huebsch at 09:02, 6 April 2022

2022-04-06T09:02:27Z

← Older revision		Revision as of 09:02, 6 April 2022
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	*The default values set by VASP itself are a clever choice to do standard calculations.		*The default values set by VASP itself are a clever choice to do standard calculations.
	*These standard settings can be modified to specify:		*These standard settings can be modified to specify:
	**What do you want to do? (~~scf~~ calculation, DOS, dielectric properties ...)		**What do you want to do? (SCF calculation, DOS, dielectric properties ...)
	**You can give parameters to fulfill your requirements concerning required precision, requested convergence, calculation time ...		**You can give parameters to fulfill your requirements concerning required precision, requested convergence, calculation time ...

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	== {{FILE\|POTCAR}} ==		== {{FILE\|POTCAR}} ==
	The {{FILE\|POTCAR}} file contains the relevant information concerning the ~~pseudo potentials~~ that are necessary to run the calculation:		The {{FILE\|POTCAR}} file contains the relevant information concerning the pseudopotentials that are necessary to run the calculation:

	*Data that was required for generating the ~~pseudo potentials~~.		*Data that was required for generating the pseudopotentials.
	*Number of valence electrons.		*Number of valence electrons.
	*Atomic mass.		*Atomic mass.
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	Back to the [[The_VASP_Manual\|main page]].		Back to the [[The_VASP_Manual\|main page]].

	~~[[Category:Input Files]]~~

2019-06-24T18:20:07Z

← Older revision		Revision as of 18:20, 24 June 2019
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	Back to the [[The_VASP_Manual\|main page]].		Back to the [[The_VASP_Manual\|main page]].

	~~[[Category:Examples]]~~[[Category:Input Files]]		[[Category:Input Files]]

2019-06-24T18:00:34Z

← Older revision		Revision as of 18:00, 24 June 2019
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	**What do you want to do? (scf calculation, DOS, dielectric properties ...)		**What do you want to do? (scf calculation, DOS, dielectric properties ...)
	**You can give parameters to fulfill your requirements concerning required precision, requested convergence, calculation time ...		**You can give parameters to fulfill your requirements concerning required precision, requested convergence, calculation time ...


	== {{FILE\|POSCAR}} ==		== {{FILE\|POSCAR}} ==
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	**7: Specifies which coordinate system is used ("cartesian" or "direct").		**7: Specifies which coordinate system is used ("cartesian" or "direct").
	**8-x: Positions of the atoms.		**8-x: Positions of the atoms.


	== {{FILE\|KPOINTS}} ==		== {{FILE\|KPOINTS}} ==
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	**4: Number of subdivisions in each direction.		**4: Number of subdivisions in each direction.
	**5: Optional shift of the mesh.		**5: Optional shift of the mesh.


	== {{FILE\|POTCAR}} ==		== {{FILE\|POTCAR}} ==

2019-06-24T18:00:13Z

← Older revision		Revision as of 18:00, 24 June 2019
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	*Energy cut-off.		*Energy cut-off.

	If the cell contains different ~~atoms~~, the ~~atomic~~ {{FILE\|POTCAR}} files have to be concatenated, in the same order as the ~~atoms~~ are given in the {{FILE\|POSCAR}} file.		If the cell contains different atomic species, the corresponding {{FILE\|POTCAR}} files have to be concatenated, in the same order as the atomic species are given in the {{FILE\|POSCAR}} file.

	'''N.B.''': Different XC-types must not be mixed.		'''N.B.''': Different XC-types must not be mixed.

2019-06-24T17:59:24Z

← Older revision		Revision as of 17:59, 24 June 2019
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	**5: Optional shift of the mesh.		**5: Optional shift of the mesh.

	== {{~~TAG~~\|POTCAR}} ==		== {{FILE\|POTCAR}} ==
	*The {{~~TAG~~\|POTCAR}} file contains the relevant information concerning the pseudo potentials that are necessary to run the calculation:		The {{FILE\|POTCAR}} file contains the relevant information concerning the pseudo potentials that are necessary to run the calculation:
	**Data that was required for generating the pseudo potentials.
	**Number of valence electrons.		*Data that was required for generating the pseudo potentials.
	**Atomic mass.		*Number of valence electrons.
	**Energy cut-off.		*Atomic mass.
	*If the cell contains different atoms, the atomic {{~~TAG~~\|POTCAR}} files have to be concatenated, in the same order as the atoms are given in the {{~~TAG~~\|POSCAR}} file.		*Energy cut-off.
	*Different XC-types must not be mixed.
			If the cell contains different atoms, the atomic {{FILE\|POTCAR}} files have to be concatenated, in the same order as the atoms are given in the {{FILE\|POSCAR}} file.

			'''N.B.''': Different XC-types must not be mixed.

	{{Template:Input and Output}}		{{Template:Input and Output}}

2019-06-24T17:57:56Z

← Older revision		Revision as of 17:57, 24 June 2019
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	VASP basically needs 4 input files for standard production runs:		VASP basically needs 4 input files for standard production runs:

	== {{~~TAG~~\|INCAR}} ==		== {{FILE\|INCAR}} ==
	The {{~~TAG~~\|INCAR}} file holds the input parameters which "steer" the calculation.		The {{FILE\|INCAR}} file holds the input parameters which "steer" the calculation.

	*The default values set by VASP itself are a clever choice to do standard calculations.		*The default values set by VASP itself are a clever choice to do standard calculations.

2019-06-24T17:57:38Z

← Older revision		Revision as of 17:57, 24 June 2019
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	**You can give parameters to fulfill your requirements concerning required precision, requested convergence, calculation time ...		**You can give parameters to fulfill your requirements concerning required precision, requested convergence, calculation time ...

	== {{~~TAG~~\|POSCAR}} ==		== {{FILE\|POSCAR}} ==
	*A simple {{~~TAG~~\|POSCAR}} file may look like this:		The {{FILE\|POSCAR}} file contains the information on the structure.

			*A simple {{FILE\|POSCAR}} file may look like this:
	fcc: Ni		fcc: Ni
	3.53		3.53

2019-06-24T17:56:40Z

← Older revision		Revision as of 17:56, 24 June 2019
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	== {{TAG\|INCAR}} ==		== {{TAG\|INCAR}} ==
	*The {{TAG\|INCAR}} file holds the input parameters which "steer" the calculation.		The {{TAG\|INCAR}} file holds the input parameters which "steer" the calculation.

	*The default values set by VASP itself are a clever choice to do standard calculations.		*The default values set by VASP itself are a clever choice to do standard calculations.
	*These standard settings can be modified to specify:		*These standard settings can be modified to specify:

2019-06-24T17:56:29Z

← Older revision		Revision as of 17:56, 24 June 2019
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	**8-x: Positions of the atoms.		**8-x: Positions of the atoms.

	== {{~~TAG~~\|KPOINTS}} ==		== {{FILE\|KPOINTS}} ==
	*A ~~sample~~ {{~~TAG~~\|KPOINTS}} file ~~can look like the following~~:		The {{FILE\|KPOINTS}} file determines the sampling of the 1st Brillouin zone.

			*A typical {{FILE\|KPOINTS}} file:
	Automatic mesh		Automatic mesh
	0		0

2019-06-24T17:55:01Z

← Older revision		Revision as of 17:55, 24 June 2019
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	Selective Dyn		Selective Dyn
	Cartesian		Cartesian
	0 0 0 ( T T T)		0 0 0 T T T

	*The description of each line is given as follows:		*The description of each line is given as follows: