IMAGE 1: Difference between revisions

Revision as of 10:18, 19 June 2026

IMAGE_1 = block construct, no value
Default: IMAGE_1 = (none - grouping syntax)

Description: The IMAGE_1 is 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.

References

@@ Line 1: / Line 1: @@
 {{DISPLAYTITLE:IMAGE_1}}
-{{TAGDEF|IMAGE_1}}
+{{TAGDEF|IMAGE_1|''block construct, no value''|(none - grouping syntax)}}
-Description: The {{TAG|IMAGE_1}} allows defining the {{FILE|INCAR}} settings for calculations using [[IMAGES | images]].
+Description: The {{TAG|IMAGE_1}} is a grouping construct, allowing {{FILE|INCAR}} settings for calculations using [[IMAGES | images]] to be defined.
 ----
-{{TAG|IMAGE_1}} can define 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]]. Simply change the <code>_1</code> in {{TAG|IMAGE_1}} to <code>_2</code>, <code>_3</code>, etc for the other images (e.g., <code>02</code>, <code>03</code>, etc):
+{{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.
+== Syntax ==
+ # General INCAR tags
+ {{TAGBL|EDIFF}} = 1E-5 # General setting
   {{TAGBL|IMAGE_1}} {
-  #Image 1 INCAR tags
+  # Image 1 INCAR tags
+         {{TAGBL|EDIFF}} = 1E-6 # Specific for image 1
   }
   {{TAGBL|IMAGE_2}} {
-  #Image 2 INCAR tags
+  # 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 ==
-{{TAG|IMAGES}}, {{TAG|NCORE_IN_IMAGE1}}, {{TAG|SCALEE}}, {{TAG|IMAGES}}, {{TAG|VCAIMAGES}}
+{{TAG|IMAGES}}, {{TAG|NCORE_IN_IMAGE1}}, {{TAG|IMAGES}}, {{TAG|VCAIMAGES}}
 == References ==
 [[Category:INCAR tag]][[Category:Advanced molecular-dynamics sampling]]