IMAGE 1: Difference between revisions
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{{TAGDEF|IMAGE_1|block construct|None}} | {{TAGDEF|IMAGE_1|block construct|None}} | ||
Description: | Description: A grouping construct, allowing {{FILE|INCAR}} settings for calculations using [[IMAGES | images]] to be defined. | ||
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{{TAG|IMAGE_1}} defines the {{FILE|INCAR}} settings used for a calculation in an image calculation, e.g., <code>01</code> for [[Nudged elastic bands|nudged elastic band]] calculations, [[LTEMPER|parallel tempering]], and [[VCAIMAGES|thermodynamic integration]]. Tags placed inside an <code>IMAGE_1 { ... }</code> block override the values from the general {{FILE|INCAR}} tags defined outside the image block, which are defaulted to when a tag is not defined in an image block. Omitting an image block means simply that that image ''N'' uses the general settings. | {{TAG|IMAGE_1}} defines the {{FILE|INCAR}} settings used for a calculation in an image calculation, e.g., <code>01</code> for [[Nudged elastic bands|nudged elastic band]] calculations, [[LTEMPER|parallel tempering]], and [[VCAIMAGES|thermodynamic integration]]. Tags placed inside an <code>IMAGE_1 { ... }</code> block override the values from the general {{FILE|INCAR}} tags defined outside the image block, which are defaulted to when a tag is not defined in an image block. Omitting an image block means simply that that image ''N'' uses the general settings. | ||
Revision as of 15:17, 19 June 2026
IMAGE_1 = block construct
Default: IMAGE_1 = None
Description: A grouping construct, allowing INCAR settings for calculations using images to be defined.
IMAGE_1 defines the INCAR settings used for a calculation in an image calculation, e.g., 01 for nudged elastic band calculations, parallel tempering, and thermodynamic integration. Tags placed inside an IMAGE_1 { ... } block override the values from the general INCAR tags defined outside the image block, which are defaulted to when a tag is not defined in an image block. Omitting an image block means simply that that image N uses the general settings.
Syntax
# General INCAR tags EDIFF = 1E-5 # General setting IMAGE_1 { # Image 1 INCAR tags EDIFF = 1E-6 # Specific for image 1 } IMAGE_2 { # Image 2 INCAR tags EDIFF = 1E-7 # Specific for image 2 } ...
Replace _1, _2, ... with the desired image index (the same index VASP uses for the per-image subdirectories 01, 02, ...). The number of usable indices is bounded by IMAGES.
Related tags and articles
IMAGES, NCORE_IN_IMAGE1, IMAGES, VCAIMAGES