Terminal output - Revision history

Wolloch at 13:18, 11 March 2025

2025-03-11T13:18:55Z

← Older revision		Revision as of 13:18, 11 March 2025
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	The screen output of VASP consists of several sections and can contain important warnings and error messages.		The screen output of VASP consists of several sections and can contain important warnings and error messages.
			{{NB\|tip\|Check the '''stdout''' (or {{FILE\|OUTCAR}}) for warning messages after a calculation finishes. Often a small oversight can lead to plausible, but incorrect results.}}

	== The header ==		== The header ==
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	\| \|		\| \|
	-----------------------------------------------------------------------------		-----------------------------------------------------------------------------
	~~{{NB\|tip\|Check the '''stdout''' (or {{FILE\|OUTCAR}}) for warning messages after a calculation finishes. Often a small oversight can lead to plausible, but incorrect results.}}~~

	==Related tags and articles==		==Related tags and articles==

Huebsch at 10:29, 11 March 2025

2025-03-11T10:29:58Z

← Older revision		Revision as of 10:29, 11 March 2025
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	== The header ==		== The header ==
	The header has a few sections, that may or may not get printed depending on the calculation. Additional information and warnings may be present depending on the calculation and setup.		The header has a few sections, that may or may not get printed depending on the calculation. Additional information and warnings may be present depending on the calculation and setup. Some common blocks are described below.

	=== No of nodes, MPI ranks, OpenMP threads, and parallelization ===		=== No of nodes, MPI ranks, OpenMP threads, and parallelization ===
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	, standard interpolation		, standard interpolation

	=== Reading the WAVECAR header ===		=== Reading the {{FILE\|WAVECAR}} header ===
	If a {{FILE\| WAVECAR}} is present, the header is read now		If a {{FILE\| WAVECAR}} is present, the header is read now
	found WAVECAR, reading the header		found WAVECAR, reading the header
Line 49:		Line 49:
	number of k-points has changed, file: 20 present: 8		number of k-points has changed, file: 20 present: 8
	trying to continue reading WAVECAR, but it might fail		trying to continue reading WAVECAR, but it might fail
	{{NB\|warning\|In the case a WAVECAR is read in, but the number of '''k'''-points ''NK1'' has changed to ''NK2'', the orbitals of the last '''k'''-point of the WAVECAR will be used for all remaining '''k'''-points if ''NK2''>''NK1''. If ''NK2''<''NK1'', the first ''NK2'' '''k'''-points from the WAVECAR will be mapped to the new '''k'''-points. In both cases the coordinates of '''k'''-points are not considered. ~~Thus, if the no of '''k'''-points changes, it is not recommended to restart from a WAVECAR, but from a CHARGCAR file.}}~~		{{NB\|warning\|If the no of '''k''' points changes, we recommend restarting from a {{FILE\|CHGCAR}} file and not from the {{FILE\|WAVECAR}} file.}}
			In the case a {{FILE\|WAVECAR}} is read in, but the number of '''k'''-points ''NK1'' has changed to ''NK2'', the orbitals of the last '''k'''-point of the {{FILE\|WAVECAR}} will be used for all remaining '''k''' points if ''NK2''>''NK1''. If ''NK2''<''NK1'', the first ''NK2'' '''k'''-points from the {{FILE\|WAVECAR}} will be mapped to the new '''k''' points. In both cases the coordinates of '''k''' points are not considered.
	=== Input file check ===		=== Input file check ===
	If the [[:Category:Input files \| input files]] {{FILE\| POSCAR}}, {{FILE\| INCAR}}, and {{FILE\| KPOINTS}} are consistent, the following line is printed		If the [[:Category:Input files \| input files]] {{FILE\| POSCAR}}, {{FILE\| INCAR}}, and {{FILE\| KPOINTS}} are consistent, the following line is printed
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	FFT: planning ... GRID		FFT: planning ... GRID

	=== Reading WAVECAR and/or CHGCAR ===		=== Reading {{FILE\|WAVECAR}} and/or {{FILE\|CHGCAR}} ===
	Depending on the availability of the files and the setting of {{TAG\| ISTART}} and {{TAG\| ICHARG}}, the {{FILE\| WAVECAR}} ~~and/~~or {{FILE\| CHGCAR}} are read ~~now~~.		Depending on the availability of the files and the setting of {{TAG\| ISTART}} and {{TAG\| ICHARG}}, the {{FILE\| WAVECAR}} or {{FILE\| CHGCAR}} are read.
	reading WAVECAR		reading WAVECAR
	the WAVECAR file was read successfully		the WAVECAR file was read successfully
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	After the line		After the line
	entering main loop		entering main loop
	the body of the stdout begins. It is essentially equivalent to the {{FILE\| OSZICAR}} file. Please consult the {{FILE\| OSZICAR}} page for an explanation of the presented data.		the body of the '''stdout''' begins. It is essentially equivalent to the {{FILE\| OSZICAR}} file. Please consult the {{FILE\| OSZICAR}} page for an explanation of the presented data.

	== Error and warning messages ==		== Error and warning messages ==

	Incorrect usage of {{FILE\|INCAR}} tags will result in errors printed to stdout, and VASP will terminate immediately. E.g. {{TAGO\|KPAR\|.TRUE.}} will result in:		Incorrect usage of {{FILE\|INCAR}} tags will result in errors printed to '''stdout''', and VASP will terminate immediately. E.g. {{TAGO\|KPAR\|.TRUE.}} will result in:
	-----------------------------------------------------------------------------		-----------------------------------------------------------------------------
	\| \|		\| \|
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	\| \|		\| \|
	-----------------------------------------------------------------------------		-----------------------------------------------------------------------------
	{{NB\|tip\|~~It is always a good idea to check~~ the ~~stdout (or~~ '''~~OUTCAR~~''') for warning messages after a calculation finishes. Often a small oversight can lead to plausible, but incorrect results.}}		{{NB\|tip\|Check the '''stdout''' (or {{FILE\|OUTCAR}}) for warning messages after a calculation finishes. Often a small oversight can lead to plausible, but incorrect results.}}

	==Related tags and articles==		==Related tags and articles==

Huebsch at 10:16, 11 March 2025

2025-03-11T10:16:55Z

← Older revision		Revision as of 10:16, 11 March 2025
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	==Related tags and articles==		==Related tags and articles==
	{{FILE\| OSZICAR}}, [[:Category:Output_files\| Output files]]		{{FILE\|OSZICAR}}, {{FILE\|OUTCAR}}

			[[Category:Output_files\| Output files]]

Huebsch: Huebsch moved page Stdout to Terminal output

2025-03-11T10:03:43Z

Huebsch moved page Stdout to Terminal output

← Older revision	Revision as of 10:03, 11 March 2025
(No difference)

Huebsch: Huebsch moved page Standard output to Stdout

2025-03-11T10:02:27Z

Huebsch moved page Standard output to Stdout

← Older revision	Revision as of 10:02, 11 March 2025
(No difference)

Huebsch: Huebsch moved page Screen output to Standard output

2025-03-11T10:02:01Z

Huebsch moved page Screen output to Standard output

← Older revision	Revision as of 10:02, 11 March 2025
(No difference)

Huebsch: Huebsch moved page Construction:Screen output to Screen output without leaving a redirect

2025-03-11T10:01:34Z

Huebsch moved page Construction:Screen output to Screen output without leaving a redirect

← Older revision	Revision as of 10:01, 11 March 2025
(No difference)

Wolloch: /* ScaLAPACK */

2025-03-04T15:10:14Z

ScaLAPACK

← Older revision		Revision as of 15:10, 4 March 2025
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	=== ScaLAPACK ===		=== ScaLAPACK ===
	This line is present if VASP is installed with [[~~Installing_VASP.6.X.X~~#~~Requirements~~\| ScaLAPACK support]].		This line is present if VASP is installed with [[Precompiler_options#Default\| ScaLAPACK support]].
	scaLAPACK will be used		scaLAPACK will be used

Wolloch: /* ScaLAPACK */

2025-03-04T15:08:55Z

ScaLAPACK

← Older revision		Revision as of 15:08, 4 March 2025
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	=== ScaLAPACK ===		=== ScaLAPACK ===
	This line is present if VASP is installed with ~~ScaLAPACK, which is a~~ [[Installing_VASP.6.X.X#Requirements\| ~~requirement for VASP 6~~]].		This line is present if VASP is installed with [[Installing_VASP.6.X.X#Requirements\| ScaLAPACK support]].
	scaLAPACK will be used		scaLAPACK will be used

Wolloch at 11:27, 3 March 2025

2025-03-03T11:27:05Z

← Older revision		Revision as of 11:27, 3 March 2025
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	-----------------------------------------------------------------------------		-----------------------------------------------------------------------------
	{{NB\|tip\|It is always a good idea to check the stdout (or '''OUTCAR''') for warning messages after a calculation finishes. Often a small oversight can lead to plausible, but incorrect results.}}		{{NB\|tip\|It is always a good idea to check the stdout (or '''OUTCAR''') for warning messages after a calculation finishes. Often a small oversight can lead to plausible, but incorrect results.}}

			==Related tags and articles==
			{{FILE\| OSZICAR}}, [[:Category:Output_files\| Output files]]