IMAGE 1: Difference between revisions

Latest revision as of 15:22, 19 June 2026

IMAGE_1 = block construct
Default: IMAGE_1 = None

Description: Group INCAR settings for calculations using IMAGES.

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, cf. IMAGES for use cases of the tag.

Important: 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.

References

@@ Line 2: / Line 2: @@
 {{TAGDEF|IMAGE_1|block construct|None}}
-Description: A grouping construct, allowing {{FILE|INCAR}} settings for calculations using [[IMAGES | images]] to be defined.
+Description: Group {{FILE|INCAR}} settings for calculations using {{TAG|IMAGES}}.
 ----
-{{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]], cf. {{TAG|IMAGES}} for use cases of the tag.
+{{NB|important|Replace <code>_1</code>, <code>_2</code>, ... with the desired image index (the same index VASP uses for the per-image subdirectories <code>01</code>, <code>02</code>, ...). The number of usable indices is bounded by {{TAG|IMAGES}}.}}
-== Syntax ==
- # General INCAR tags
- {{TAGBL|EDIFF}} = 1E-5 # General setting
- {{TAGBL|IMAGE_1}} {
- # Image 1 INCAR tags
-         {{TAGBL|EDIFF}} = 1E-6 # Specific for image 1
- }
- {{TAGBL|IMAGE_2}} {
- # Image 2 INCAR tags
-         {{TAGBL|EDIFF}} = 1E-7 # Specific for image 2
- }
- ...
-Replace <code>_1</code>, <code>_2</code>, ... with the desired image index (the same index VASP uses for the per-image subdirectories <code>01</code>, <code>02</code>, ...). The number of usable indices is bounded by {{TAG|IMAGES}}.
 == Related tags and articles ==