VCAIMAGES

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Revision as of 07:42, 23 March 2020 by Karsai (talk | contribs)

VCAIMAGES = [real]
Default: VCAIMAGES = -1 

Description: The tag VCAIMAGES allows to perform two different MD's with e.g. different POTCAR files and perform force averaging between the two calculations.


The tag VCAIMAGES gives the weight of the first image. The weight of the second image is 1-VCAIMAGES. Each image needs a seperate directory with all important files in it (POSCAR, INCAR, KPOINTS and POTCAR). The subdirectories for images one and two have to be named 01 and 02, respectively.

It is recommended to use this tag for VCA (virtual crystal approximation) type calculations where the POSCAR/POTCAR/INCAR etc. are strictly identical and the VCA tag is set for one type to 0 and 1 for the other type in the two POTCAR files. Then forces and energies are averaged over the two images.

By setting this tag to VCAIMAGES>-1 (regardless of the value) the tag IMAGES=2 is set. This means the communicator is split into two images. To set the number of cores in the first image the tag NCORE_IN_IMAGE1 has to be set. The second image contains the remaining number of cores.

Related Tags and Sections

NCORE_IN_IMAGE1