Category:Output files - Revision history

Schlipf at 10:10, 10 June 2024

2024-06-10T10:10:42Z

← Older revision		Revision as of 10:10, 10 June 2024
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	\| {{FILE\|vasprun.xml}} \|\| Main output file in xml format.		\| {{FILE\|vasprun.xml}} \|\| Main output file in xml format.
	\|-		\|-
	\| {{FILE\|vaspout.h5}} \|\| Main output file in hdf5 format. Required for the postprocessing with py4vasp.		\| {{FILE\|vaspout.h5}} \|\| Main output file in hdf5 format. Required for the postprocessing with {{py4vasp}}.
	\|-		\|-
	\| {{FILE\|vaspwave.h5}} \|\| Contains charge density and wave functions when output is directed to hdf5.		\| {{FILE\|vaspwave.h5}} \|\| Contains charge density and wave functions when output is directed to hdf5.

Miranda.henrique at 15:07, 20 October 2023

2023-10-20T15:07:52Z

← Older revision		Revision as of 15:07, 20 October 2023
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	The main output file of VASP is the {{FILE\|OUTCAR}}. The {{FILE\|vasprun.xml}} contains similar information but in an xml format.		The main output file of VASP is the {{FILE\|OUTCAR}}. The {{FILE\|vasprun.xml}} contains similar information but in an xml format.
	The {{FILE\|OSZICAR}} file contains the total energies of the electronic and ionic SCF steps, and it is useful for the monitoring of the calculation.		The {{FILE\|OSZICAR}} file contains the total energies of the electronic and ionic SCF steps, and it is useful for the monitoring of the calculation.

			When [[:Category:HDF5 support\|HDF5 support]] is enabled, a {{FILE\|vaspout.h5}} file is produced containing the main results of the VASP calculation.

	Here is a comprehensive list of all important output files:		Here is a comprehensive list of all important output files:
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	\| {{FILE\|XDATCAR}} \|\| Contains ionic configuration for each output step of molecular dynamics simulations.		\| {{FILE\|XDATCAR}} \|\| Contains ionic configuration for each output step of molecular dynamics simulations.
	\|}		\|}
	~~----~~

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

Schlipf at 07:58, 2 June 2022

2022-06-02T07:58:37Z

← Older revision		Revision as of 07:58, 2 June 2022
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	\|-		\|-
	\| {{FILE\|vasprun.xml}} \|\| Main output file in xml format.		\| {{FILE\|vasprun.xml}} \|\| Main output file in xml format.
			\|-
			\| {{FILE\|vaspout.h5}} \|\| Main output file in hdf5 format. Required for the postprocessing with py4vasp.
			\|-
			\| {{FILE\|vaspwave.h5}} \|\| Contains charge density and wave functions when output is directed to hdf5.
	\|-		\|-
	\| {{FILE\|Wxxxx.tmp}} \|\| Contains diagonal elements of screened exchange in BSE calculations.		\| {{FILE\|Wxxxx.tmp}} \|\| Contains diagonal elements of screened exchange in BSE calculations.

Huebsch at 08:01, 6 April 2022

2022-04-06T08:01:04Z

← Older revision		Revision as of 08:01, 6 April 2022
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	----		----

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

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

2022-04-06T07:59:59Z

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

← Older revision	Revision as of 07:59, 6 April 2022
(No difference)

Karsai at 16:29, 23 May 2019

2019-05-23T16:29:52Z

← Older revision		Revision as of 16:29, 23 May 2019
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	\| {{FILE\|PROOUT}} \|\| Contains projection of wavefunction onto spherical harmonics.		\| {{FILE\|PROOUT}} \|\| Contains projection of wavefunction onto spherical harmonics.
	\|-		\|-
	\| {{FILE\|~~REPOORT~~}} \|\| Contains output of various molecular dynamics caculations (umbrella integration, etc.).		\| {{FILE\|REPORT}} \|\| Contains output of various molecular dynamics caculations (umbrella integration, etc.).
	\|-		\|-
	\| {{FILE\|TMPCAR}} \|\| Contains wavefunction and ionic positions of previous ionic step.		\| {{FILE\|TMPCAR}} \|\| Contains wavefunction and ionic positions of previous ionic step.

Karsai at 13:39, 27 February 2019

2019-02-27T13:39:00Z

← Older revision		Revision as of 13:39, 27 February 2019
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	\| {{FILE\|WFULLxxxx.tmp}} \|\| Store full screened exchange in BSE calculations.		\| {{FILE\|WFULLxxxx.tmp}} \|\| Store full screened exchange in BSE calculations.
	\|-		\|-
	\| {{FILE\|XDATCAR}} \|\| Contains ionic configuration for each output step of MD simulations.		\| {{FILE\|XDATCAR}} \|\| Contains ionic configuration for each output step of molecular dynamics simulations.
	\|}		\|}
	----		----

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

Karsai at 13:38, 27 February 2019

2019-02-27T13:38:45Z

← Older revision		Revision as of 13:38, 27 February 2019
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	\| {{FILE\|OUTCAR}} \|\| Main output file.		\| {{FILE\|OUTCAR}} \|\| Main output file.
	\|-		\|-
	\| {{FILE\|PARCHG}} \|\|		\| {{FILE\|PARCHG}} \|\| Contains partial charge densities.
	\|-		\|-
	\| {{FILE\|PCDAT}} \|\|		\| {{FILE\|PCDAT}} \|\| Contains the pair correlation function.
	\|-		\|-
	\| {{FILE\|PROCAR}} \|\|		\| {{FILE\|PROCAR}} \|\| Contains spd and site-projected wave function character.
	\|-		\|-
	\| {{FILE\|PROOUT}} \|\|		\| {{FILE\|PROOUT}} \|\| Contains projection of wavefunction onto spherical harmonics.
	\|-		\|-
	\| {{FILE\|~~TMPCAR~~}} \|\|		\| {{FILE\|REPOORT}} \|\| Contains output of various molecular dynamics caculations (umbrella integration, etc.).
	\|-		\|-
	\| {{FILE\|~~vasprun.xml~~}} \|\|		\| {{FILE\|TMPCAR}} \|\| Contains wavefunction and ionic positions of previous ionic step.
	\|-		\|-
	\| {{FILE\|~~Wxxxx~~.~~tmp~~}} \|\|		\| {{FILE\|vasprun.xml}} \|\| Main output file in xml format.
	\|-		\|-
	\| {{FILE\|~~WAVECAR~~}} \|\|		\| {{FILE\|Wxxxx.tmp}} \|\| Contains diagonal elements of screened exchange in BSE calculations.
	\|-		\|-
	\| {{FILE\|~~WAVEDER~~}} \|\|		\| {{FILE\|WAVECAR}} \|\| Binary file containing information such as wave function coefficients, eigenvalues, Fermi weights, etc.
	\|-		\|-
	\| {{FILE\|~~WFULLxxxx.tmp~~}} \|\|		\| {{FILE\|WAVEDER}} \|\| Contains derivative of wave functions with respect to k point.
	\|-		\|-
	\| {{FILE\|XDATCAR}} \|\|		\| {{FILE\|WFULLxxxx.tmp}} \|\| Store full screened exchange in BSE calculations.
			\|-
			\| {{FILE\|XDATCAR}} \|\| Contains ionic configuration for each output step of MD simulations.
	\|}		\|}
	----		----

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

Karsai at 13:30, 27 February 2019

2019-02-27T13:30:34Z

← Older revision		Revision as of 13:30, 27 February 2019
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	\| {{FILE\|CHGCAR}} \|\| Same as CHG but it contains also one-center occupancies. Should be used to restart VASP from existing charge density.		\| {{FILE\|CHGCAR}} \|\| Same as CHG but it contains also one-center occupancies. Should be used to restart VASP from existing charge density.
	\|-		\|-
	\| {{FILE\|CONTCAR}} \|\|		\| {{FILE\|CONTCAR}} \|\| Is the updated {{TAG\|POSCAR}} file after each calculation, whether ionic movement was performed or not.
	\|-		\|-
	\| {{FILE\|DOSCAR}} \|\|		\| {{FILE\|DOSCAR}} \|\| Contains DOS and integrated DOS.
	\|-		\|-
	\| {{FILE\|EIGENVAL}} \|\|		\| {{FILE\|EIGENVAL}} \|\| Contains Kohn-Sham eigenvalues for each k point after the end of the calculation.
	\|-		\|-
	\| {{FILE\|ELFCAR}} \|\|		\| {{FILE\|ELFCAR}} \|\| Contains electron localization function.
	\|-		\|-
	\| {{FILE\|IBZKPT}} \|\|		\| {{FILE\|IBZKPT}} \|\| Contains k-point coordinates and weights.
	\|-		\|-
	\| {{FILE\|LOCPOT}} \|\|		\| {{FILE\|LOCPOT}} \|\| Contains total local potential in eV.
	\|-		\|-
	\| {{FILE\|OSZICAR}} \|\|		\| {{FILE\|OSZICAR}} \|\| Information on each electronic and ionic SCF step.
	\|-		\|-
	\| {{FILE\|OUTCAR}} \|\|		\| {{FILE\|OUTCAR}} \|\| Main output file.
	\|-		\|-
	\| {{FILE\|PARCHG}} \|\|		\| {{FILE\|PARCHG}} \|\|

Karsai at 13:24, 27 February 2019

2019-02-27T13:24:08Z

← Older revision		Revision as of 13:24, 27 February 2019
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	:{\| cellpadding="5" cellspacing="15"		:{\| cellpadding="5" cellspacing="15"
	\| {{FILE\|BSEFATBAND}} \|\|		\| {{FILE\|BSEFATBAND}} \|\| BSE eigenvalues used for "fatband" plots.
	\|-		\|-
	\| {{FILE\|CHG}} \|\|		\| {{FILE\|CHG}} \|\| Contains charge density, lattice vectors and atomic coordinates. Should be used for visualization.
	\|-		\|-
	\| {{FILE\|CHGCAR}} \|\|		\| {{FILE\|CHGCAR}} \|\| Same as CHG but it contains also one-center occupancies. Should be used to restart VASP from existing charge density.
	\|-		\|-
	\| {{FILE\|CONTCAR}} \|\|		\| {{FILE\|CONTCAR}} \|\|