Command-line arguments - Revision history

Schlipf: Schlipf moved page Construction:Command line arguments to Command-line arguments

2023-10-20T09:56:36Z

Schlipf moved page Construction:Command line arguments to Command-line arguments

← Older revision	Revision as of 09:56, 20 October 2023
(No difference)

Schlipf at 10:30, 18 October 2023

2023-10-18T10:30:26Z

← Older revision		Revision as of 10:30, 18 October 2023
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	* Parse the {{FILE\|KPOINTS}} file to the {{FILE\|IBZKPT}} file. If the parsing fails you can correct the {{FILE\|KPOINTS}} setup. The {{FILE\|IBZKPT}} reports the number of irreducible '''k''' points. You can use this information to choose an adequate {{TAG\|KPAR}} setting.		* Parse the {{FILE\|KPOINTS}} file to the {{FILE\|IBZKPT}} file. If the parsing fails you can correct the {{FILE\|KPOINTS}} setup. The {{FILE\|IBZKPT}} reports the number of irreducible '''k''' points. You can use this information to choose an adequate {{TAG\|KPAR}} setting.


			[[Category:Calculation setup\|Calculation setup]]

	* Read the {{FILE\|POTCAR}} file to detect mismatches with the {{FILE\|POSCAR}} file.		* Read the {{FILE\|POTCAR}} file to detect mismatches with the {{FILE\|POSCAR}} file.
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	Print the version string of this VASP executable.		Print the version string of this VASP executable.
	In addition, report when the VASP executable was build and whether this is a gamma-only or a complex version of VASP.		In addition, report when the VASP executable was build and whether this is a gamma-only or a complex version of VASP.

			----
			[[Category:Calculation setup]]

Schlipf: /* --dry-run / -n */

2023-10-18T10:25:19Z

--dry-run / -n

← Older revision		Revision as of 10:25, 18 October 2023
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	== --dry-run / -n ==		== --dry-run / -n ==

			Execute most of VASP setup routines but stop before doing any of the computational expensive tasks.
			Use this mode to quickly test whether your input files are correct e.g. before submitting the job to the queue of an HPC.
			Among other things, this mode will:

			* Assess your setup and inform you if the version of VASP is incompatible. This could be if you try to run the Γ-point version with multiple '''k''' points or the standard version with spin-orbit coupling.

			* Check whether your {{FILE\|INCAR}} file can be parsed and understood. This can catch issues where you assigned a tag to an inappropriate type e.g. {{TAG\|ENCUT}}=F. The beginning of the {{FILE\|OUTCAR}} file reports also the interpretation of the INCAR file and the parameters of the run which you can inspect for consistency.

			* Notify you about potential issues in your {{FILE\|POSCAR}} file. This includes incorrect formatting, missing atoms or types, and too small distances between atoms.

			* Parse the {{FILE\|KPOINTS}} file to the {{FILE\|IBZKPT}} file. If the parsing fails you can correct the {{FILE\|KPOINTS}} setup. The {{FILE\|IBZKPT}} reports the number of irreducible '''k''' points. You can use this information to choose an adequate {{TAG\|KPAR}} setting.

			* Read the {{FILE\|POTCAR}} file to detect mismatches with the {{FILE\|POSCAR}} file.
			{{NB\|tip\|The output of a dry-run will typically not produce output that postprocessing tools can understand. You may consider {{TAG\|ALGO}}{{=}}None as an alternative.}}

	== --link-line / -l ==		== --link-line / -l ==

Schlipf: /* --version / -v */

2023-10-18T09:53:57Z

--version / -v

← Older revision		Revision as of 09:53, 18 October 2023
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	== --version / -v ==		== --version / -v ==

			Print the version string of this VASP executable.
			In addition, report when the VASP executable was build and whether this is a gamma-only or a complex version of VASP.

Schlipf: /* --link-line / -l */

2023-10-18T09:48:32Z

--link-line / -l

← Older revision		Revision as of 09:48, 18 October 2023
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	== --dry-run / -n ==		== --dry-run / -n ==
	== --link-line / -l ==		== --link-line / -l ==

			Print the LLIBS set in the makefile.include during the build of the executable to the standard output. The code exits after printing the LLIBS.

	== --version / -v ==		== --version / -v ==

Schlipf: /* --cpp-options / -c */

2023-10-18T09:45:36Z

--cpp-options / -c

← Older revision		Revision as of 09:45, 18 October 2023
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	== --cpp-options / -c ==		== --cpp-options / -c ==

			Print the CPP_OPTIONS set in the makefile.include during the build of the executable to the standard output.
			The code exits after printing the CPP_OPTIONS.

	== --dry-run / -n ==		== --dry-run / -n ==
	== --link-line / -l ==		== --link-line / -l ==
	== --version / -v ==		== --version / -v ==

Schlipf at 09:42, 18 October 2023

2023-10-18T09:42:44Z

← Older revision		Revision as of 09:42, 18 October 2023
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			You provide command line arguments to the VASP executables.
			These options give you access to some build information about the executables without the need to provide all necessary input files to run VASP.
			You can also use the [[#--dry-run / -n\|dry run mode]] to quickly check the sanity of your input files.

	== --cpp-options / -c ==		== --cpp-options / -c ==
	== --dry-run / -n ==		== --dry-run / -n ==
	== --link-line / -l ==		== --link-line / -l ==
	== --version / -v ==		== --version / -v ==

Schlipf: Created page with "== --cpp-options / -c == == --dry-run / -n == == --link-line / -l == == --version / -v =="

2023-10-18T09:30:55Z

Created page with "== --cpp-options / -c == == --dry-run / -n == == --link-line / -l == == --version / -v =="

New page

== --cpp-options / -c ==
== --dry-run / -n ==
== --link-line / -l ==
== --version / -v ==