Category:Input files - Revision history

Huebsch at 09:16, 12 June 2024

2024-06-12T09:16:10Z

← Older revision		Revision as of 09:16, 12 June 2024
Line 1:		Line 1:
	As a minimal setup, VASP requires the following '''input files''': the {{FILE\|INCAR}} file, the {{FILE\|POSCAR}} file, and the {{FILE\|POTCAR}} file. However, there are more optional '''input files''', e.g., the {{FILE\|KPOINTS}} file, the {{FILE\|KPOINTS_OPT}} file, the {{FILE\|ICONST}} file, etc. A complete list is provided below.		As a minimal setup, VASP requires the following '''input files''':
			* the {{FILE\|INCAR}} file,
			* the {{FILE\|POSCAR}} file, and
			* the {{FILE\|POTCAR}} file.
			However, there are more optional '''input files''', e.g., the {{FILE\|KPOINTS}} file, the {{FILE\|KPOINTS_OPT}} file, the {{FILE\|ICONST}} file, etc. A complete list is provided below.

	VASP calculations are often continued on top of a previous VASP calculation. So, in case a calculation is restated, the [[:Category:Output files\|output files]] of the previous calculation can be '''input files''' for the next calculation. For instance, the {{FILE\|CHGCAR}} file, the {{FILE\|WAVECAR}} file, the {{FILE\|CONTCAR}} file copied to {{FILE\|POSCAR}}, the {{FILE\|ML_ABN}} file copied to {{FILE\|ML_AB}}, etc.		VASP calculations are often continued on top of a previous VASP calculation. So, in case a calculation is restated, the [[:Category:Output files\|output files]] of the previous calculation can be '''input files''' for the next calculation. For instance, the {{FILE\|CHGCAR}} file, the {{FILE\|WAVECAR}} file, the {{FILE\|CONTCAR}} file copied to {{FILE\|POSCAR}}, the {{FILE\|ML_ABN}} file copied to {{FILE\|ML_AB}}, etc.

Miranda.henrique at 14:58, 20 October 2023

2023-10-20T14:58:53Z

← Older revision		Revision as of 14:58, 20 October 2023
Line 3:		Line 3:
	VASP calculations are often continued on top of a previous VASP calculation. So, in case a calculation is restated, the [[:Category:Output files\|output files]] of the previous calculation can be '''input files''' for the next calculation. For instance, the {{FILE\|CHGCAR}} file, the {{FILE\|WAVECAR}} file, the {{FILE\|CONTCAR}} file copied to {{FILE\|POSCAR}}, the {{FILE\|ML_ABN}} file copied to {{FILE\|ML_AB}}, etc.		VASP calculations are often continued on top of a previous VASP calculation. So, in case a calculation is restated, the [[:Category:Output files\|output files]] of the previous calculation can be '''input files''' for the next calculation. For instance, the {{FILE\|CHGCAR}} file, the {{FILE\|WAVECAR}} file, the {{FILE\|CONTCAR}} file copied to {{FILE\|POSCAR}}, the {{FILE\|ML_ABN}} file copied to {{FILE\|ML_AB}}, etc.

	When [[HDF5 support]] is enabled, the {{FILE\|vaspin.h5}} file can contain the same information and replace the {{FILE\|INCAR}}, {{FILE\|POSCAR}}, {{FILE\|KPOINTS}} and {{FILE\|POTCAR}} files.		When [[:Category:HDF5 support\|HDF5 support]] is enabled, the {{FILE\|vaspin.h5}} file can contain the same information and replace the {{FILE\|INCAR}}, {{FILE\|POSCAR}}, {{FILE\|KPOINTS}} and {{FILE\|POTCAR}} files.

	Finally, there is a special '''input file''' to induce a ''soft stop'' of the calculation: the {{FILE\|STOPCAR}} file. It is not used in a standard workflow, but it might be convenient to stop a calculation manually when it takes too long or a technical issue on the compute engine arises.		Finally, there is a special '''input file''' to induce a ''soft stop'' of the calculation: the {{FILE\|STOPCAR}} file. It is not used in a standard workflow, but it might be convenient to stop a calculation manually when it takes too long or a technical issue on the compute engine arises.

	[[Category:VASP]][[Category:Files]][[Category:Calculation setup]]		[[Category:VASP]][[Category:Files]][[Category:Calculation setup]]

Miranda.henrique at 14:56, 20 October 2023

2023-10-20T14:56:46Z

← Older revision		Revision as of 14:56, 20 October 2023
Line 4:		Line 4:

	When [[HDF5 support]] is enabled, the {{FILE\|vaspin.h5}} file can contain the same information and replace the {{FILE\|INCAR}}, {{FILE\|POSCAR}}, {{FILE\|KPOINTS}} and {{FILE\|POTCAR}} files.		When [[HDF5 support]] is enabled, the {{FILE\|vaspin.h5}} file can contain the same information and replace the {{FILE\|INCAR}}, {{FILE\|POSCAR}}, {{FILE\|KPOINTS}} and {{FILE\|POTCAR}} files.
	~~Additionally, a {{FILE\|vaspout.h5}} file is produced containing the main results of the VASP calculation.~~

	Finally, there is a special '''input file''' to induce a ''soft stop'' of the calculation: the {{FILE\|STOPCAR}} file. It is not used in a standard workflow, but it might be convenient to stop a calculation manually when it takes too long or a technical issue on the compute engine arises.		Finally, there is a special '''input file''' to induce a ''soft stop'' of the calculation: the {{FILE\|STOPCAR}} file. It is not used in a standard workflow, but it might be convenient to stop a calculation manually when it takes too long or a technical issue on the compute engine arises.

	[[Category:VASP]][[Category:Files]][[Category:Calculation setup]]		[[Category:VASP]][[Category:Files]][[Category:Calculation setup]]

Miranda.henrique at 12:00, 20 October 2023

2023-10-20T12:00:13Z

← Older revision		Revision as of 12:00, 20 October 2023
Line 1:		Line 1:
	As a minimal setup, VASP requires the following '''input files''': the {{FILE\|INCAR}} file, the {{FILE\|POSCAR}} file, and the {{FILE\|POTCAR}} file. However, there are more optional '''input files''', e.g., the {{FILE\|KPOINTS}} file, the {{FILE\|KPOINTS_OPT}} file, the {{FILE\|ICONST}} file, etc. A complete list is provided below.		As a minimal setup, VASP requires the following '''input files''': the {{FILE\|INCAR}} file, the {{FILE\|POSCAR}} file, and the {{FILE\|POTCAR}} file. However, there are more optional '''input files''', e.g., the {{FILE\|KPOINTS}} file, the {{FILE\|KPOINTS_OPT}} file, the {{FILE\|ICONST}} file, etc. A complete list is provided below.

	VASP ~~calculation~~ are often continued on top of a previous VASP calculation. So, in case a calculation is restated, the [[:Category:Output files\|output files]] of the previous calculation can be '''input files''' for the next calculation. For instance, the {{FILE\|CHGCAR}} file, the {{FILE\|WAVECAR}} file, the {{FILE\|CONTCAR}} file copied to {{FILE\|POSCAR}}, the {{FILE\|ML_ABN}} file copied to {{FILE\|ML_AB}}, etc.		VASP calculations are often continued on top of a previous VASP calculation. So, in case a calculation is restated, the [[:Category:Output files\|output files]] of the previous calculation can be '''input files''' for the next calculation. For instance, the {{FILE\|CHGCAR}} file, the {{FILE\|WAVECAR}} file, the {{FILE\|CONTCAR}} file copied to {{FILE\|POSCAR}}, the {{FILE\|ML_ABN}} file copied to {{FILE\|ML_AB}}, etc.

			When [[HDF5 support]] is enabled, the {{FILE\|vaspin.h5}} file can contain the same information and replace the {{FILE\|INCAR}}, {{FILE\|POSCAR}}, {{FILE\|KPOINTS}} and {{FILE\|POTCAR}} files.
			Additionally, a {{FILE\|vaspout.h5}} file is produced containing the main results of the VASP calculation.

	Finally, there is a special '''input file''' to induce a ''soft stop'' of the calculation: the {{FILE\|STOPCAR}} file. It is not used in a standard workflow, but it might be convenient to stop a calculation manually when it takes too long or a technical issue on the compute engine arises.		Finally, there is a special '''input file''' to induce a ''soft stop'' of the calculation: the {{FILE\|STOPCAR}} file. It is not used in a standard workflow, but it might be convenient to stop a calculation manually when it takes too long or a technical issue on the compute engine arises.

	[[Category:VASP]][[Category:Files]][[Category:Calculation setup]]		[[Category:VASP]][[Category:Files]][[Category:Calculation setup]]

Miranda.henrique at 12:52, 19 October 2023

2023-10-19T12:52:17Z

← Older revision		Revision as of 12:52, 19 October 2023
Line 4:		Line 4:

	Finally, there is a special '''input file''' to induce a ''soft stop'' of the calculation: the {{FILE\|STOPCAR}} file. It is not used in a standard workflow, but it might be convenient to stop a calculation manually when it takes too long or a technical issue on the compute engine arises.		Finally, there is a special '''input file''' to induce a ''soft stop'' of the calculation: the {{FILE\|STOPCAR}} file. It is not used in a standard workflow, but it might be convenient to stop a calculation manually when it takes too long or a technical issue on the compute engine arises.

	~~----~~

	[[Category:VASP]][[Category:Files]][[Category:Calculation setup]]		[[Category:VASP]][[Category:Files]][[Category:Calculation setup]]

Huebsch: Huebsch moved page Category:Input Files to Category:Input files

2022-04-06T08:21:01Z

Huebsch moved page Category:Input Files to Category:Input files

← Older revision

Revision as of 08:21, 6 April 2022

Huebsch at 08:20, 6 April 2022

2022-04-06T08:20:40Z

← Older revision		Revision as of 08:20, 6 April 2022
Line 1:		Line 1:
	As a minimal setup, VASP requires ~~the user to prepare~~ the following input files:		As a minimal setup, VASP requires the following '''input files''': the {{FILE\|INCAR}} file, the {{FILE\|POSCAR}} file, and the {{FILE\|POTCAR}} file. However, there are more optional '''input files''', e.g., the {{FILE\|KPOINTS}} file, the {{FILE\|KPOINTS_OPT}} file, the {{FILE\|ICONST}} file, etc. A complete list is provided below.

	{{FILE\|~~INCAR~~}}, {{FILE\|~~KPOINTS~~}}, {{FILE\|POSCAR}}, ~~and~~ {{FILE\|~~POTCAR~~}}.		VASP calculation are often continued on top of a previous VASP calculation. So, in case a calculation is restated, the [[:Category:Output files\|output files]] of the previous calculation can be '''input files''' for the next calculation. For instance, the {{FILE\|CHGCAR}} file, the {{FILE\|WAVECAR}} file, the {{FILE\|CONTCAR}} file copied to {{FILE\|POSCAR}}, the {{FILE\|ML_ABN}} file copied to {{FILE\|ML_AB}}, etc.

	~~If present (in the directory where the calculation runs) the following [[The VASP Manual#Output\|output files]] of previous runs may be read as restart information:~~		Finally, there is a special '''input file''' to induce a ''soft stop'' of the calculation: the {{FILE\|STOPCAR}} file. It is not used in a standard workflow, but it might be convenient to stop a calculation manually when it takes too long or a technical issue on the compute engine arises.

	~~{{FILE\|CHGCAR}} and/or {{FILE\|WAVECAR}}.~~

	~~If present (in the directory where the calculation runs) the following~~ file ~~leads~~ to a "soft" stop of the calculation:

	{{FILE\|STOPCAR}}.

	~~Some specific features of VASP require additional [[:Category:Output Files\|output files]] from previous runs~~ to ~~be present:~~

	----		----

	[[Category:VASP]][[Category:Files]]		[[Category:VASP]][[Category:Files]][[Category:Calculation setup]]

Karsai at 10:09, 5 June 2019

2019-06-05T10:09:38Z

← Older revision		Revision as of 10:09, 5 June 2019
Line 11:		Line 11:
	{{FILE\|STOPCAR}}.		{{FILE\|STOPCAR}}.

	Some specific features of VASP require additional [[~~The VASP Manual#~~Output\|output files]] from previous runs to be present:		Some specific features of VASP require additional [[:Category:Output Files\|output files]] from previous runs to be present:

	----		----

	[[Category:VASP]][[Category:Files]]		[[Category:VASP]][[Category:Files]]

Karsai at 13:08, 27 February 2019

2019-02-27T13:08:46Z

@@ Line 1: / Line 1: @@
-Tags and articles that deal with input files for VASP.
+As a minimal setup, VASP requires the user to prepare the following input files:
 ----
 [[Category:VASP]][[Category:Files]]

Karsai at 15:08, 22 February 2019

2019-02-22T15:08:20Z

← Older revision		Revision as of 15:08, 22 February 2019
Line 1:		Line 1:
	Tags and articles that deal with input files for VASP		Tags and articles that deal with input files for VASP.
	----		----

	[[Category:VASP]][[Category:Files]]		[[Category:VASP]][[Category:Files]]

← Older revision		Revision as of 09:16, 12 June 2024
Line 1:		Line 1:
	As a minimal setup, VASP requires the following '''input files''': the {{FILE\|INCAR}} file, the {{FILE\|POSCAR}} file, and the {{FILE\|POTCAR}} file. However, there are more optional '''input files''', e.g., the {{FILE\|KPOINTS}} file, the {{FILE\|KPOINTS_OPT}} file, the {{FILE\|ICONST}} file, etc. A complete list is provided below.		As a minimal setup, VASP requires the following '''input files''':
			* the {{FILE\|INCAR}} file,
			* the {{FILE\|POSCAR}} file, and
			* the {{FILE\|POTCAR}} file.
			However, there are more optional '''input files''', e.g., the {{FILE\|KPOINTS}} file, the {{FILE\|KPOINTS_OPT}} file, the {{FILE\|ICONST}} file, etc. A complete list is provided below.

	VASP calculations are often continued on top of a previous VASP calculation. So, in case a calculation is restated, the [[:Category:Output files\|output files]] of the previous calculation can be '''input files''' for the next calculation. For instance, the {{FILE\|CHGCAR}} file, the {{FILE\|WAVECAR}} file, the {{FILE\|CONTCAR}} file copied to {{FILE\|POSCAR}}, the {{FILE\|ML_ABN}} file copied to {{FILE\|ML_AB}}, etc.		VASP calculations are often continued on top of a previous VASP calculation. So, in case a calculation is restated, the [[:Category:Output files\|output files]] of the previous calculation can be '''input files''' for the next calculation. For instance, the {{FILE\|CHGCAR}} file, the {{FILE\|WAVECAR}} file, the {{FILE\|CONTCAR}} file copied to {{FILE\|POSCAR}}, the {{FILE\|ML_ABN}} file copied to {{FILE\|ML_AB}}, etc.

← Older revision		Revision as of 12:00, 20 October 2023
Line 1:		Line 1:
	As a minimal setup, VASP requires the following '''input files''': the {{FILE\|INCAR}} file, the {{FILE\|POSCAR}} file, and the {{FILE\|POTCAR}} file. However, there are more optional '''input files''', e.g., the {{FILE\|KPOINTS}} file, the {{FILE\|KPOINTS_OPT}} file, the {{FILE\|ICONST}} file, etc. A complete list is provided below.		As a minimal setup, VASP requires the following '''input files''': the {{FILE\|INCAR}} file, the {{FILE\|POSCAR}} file, and the {{FILE\|POTCAR}} file. However, there are more optional '''input files''', e.g., the {{FILE\|KPOINTS}} file, the {{FILE\|KPOINTS_OPT}} file, the {{FILE\|ICONST}} file, etc. A complete list is provided below.

	VASP ~~calculation~~ are often continued on top of a previous VASP calculation. So, in case a calculation is restated, the [[:Category:Output files\|output files]] of the previous calculation can be '''input files''' for the next calculation. For instance, the {{FILE\|CHGCAR}} file, the {{FILE\|WAVECAR}} file, the {{FILE\|CONTCAR}} file copied to {{FILE\|POSCAR}}, the {{FILE\|ML_ABN}} file copied to {{FILE\|ML_AB}}, etc.		VASP calculations are often continued on top of a previous VASP calculation. So, in case a calculation is restated, the [[:Category:Output files\|output files]] of the previous calculation can be '''input files''' for the next calculation. For instance, the {{FILE\|CHGCAR}} file, the {{FILE\|WAVECAR}} file, the {{FILE\|CONTCAR}} file copied to {{FILE\|POSCAR}}, the {{FILE\|ML_ABN}} file copied to {{FILE\|ML_AB}}, etc.

			When [[HDF5 support]] is enabled, the {{FILE\|vaspin.h5}} file can contain the same information and replace the {{FILE\|INCAR}}, {{FILE\|POSCAR}}, {{FILE\|KPOINTS}} and {{FILE\|POTCAR}} files.
			Additionally, a {{FILE\|vaspout.h5}} file is produced containing the main results of the VASP calculation.

	Finally, there is a special '''input file''' to induce a ''soft stop'' of the calculation: the {{FILE\|STOPCAR}} file. It is not used in a standard workflow, but it might be convenient to stop a calculation manually when it takes too long or a technical issue on the compute engine arises.		Finally, there is a special '''input file''' to induce a ''soft stop'' of the calculation: the {{FILE\|STOPCAR}} file. It is not used in a standard workflow, but it might be convenient to stop a calculation manually when it takes too long or a technical issue on the compute engine arises.

	[[Category:VASP]][[Category:Files]][[Category:Calculation setup]]		[[Category:VASP]][[Category:Files]][[Category:Calculation setup]]