CONTCAR disp-N: Difference between revisions
Created page with "The {{TAG|CONTCAR_disp-N}} file is an output file of a split finite differences calculation that contains the structural information of the ''N''th displacement. {{Available|6.6.0}} This file has the same format as the {{FILE|CONTCAR}} or {{FILE|POSCAR}} file. It is typically generated alongside the {{FILE|vaspcheckfd.hdf5}} file by setting {{TAG|CHECKPOINT|PREPARE}}. T..." |
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This file has the same format as the {{FILE|CONTCAR}} or {{FILE|POSCAR}} file. | This file has the same format as the {{FILE|CONTCAR}} or {{FILE|POSCAR}} file. | ||
It is typically generated alongside the {{FILE|vaspcheckfd.hdf5}} file by setting {{TAG| | It is typically generated alongside the {{FILE|vaspcheckfd.hdf5}} file by setting {{TAG|CHECKPOINT_FD|PREPARE}}. | ||
The {{FILE|CONTCAR_disp-N}} file can be renamed and used as the {{FILE|POSCAR}} input for a subsequent displacement calculation, e.g., {{TAG| | The {{FILE|CONTCAR_disp-N}} file can be renamed and used as the {{FILE|POSCAR}} input for a subsequent displacement calculation, e.g., {{TAG|CHECKPOINT_FD|SINGLE}}. | ||
== Related tags and articles == | == Related tags and articles == | ||
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* {{TAG | POSCAR}} | * {{TAG | POSCAR}} | ||
* {{FILE | vaspcheckfd.h5}} | * {{FILE | vaspcheckfd.h5}} | ||
* {{TAG | | * {{TAG | CHECKPOINT_FD}} | ||
* [[Construction:Restarting finite differences calculations]] | * [[Construction:Restarting finite differences calculations]] | ||
Revision as of 13:39, 11 February 2026
The CONTCAR_disp-N file is an output file of a split finite differences calculation that contains the structural information of the Nth displacement.
| Mind: Available as of VASP 6.6.0 |
This file has the same format as the CONTCAR or POSCAR file.
It is typically generated alongside the vaspcheckfd.hdf5 file by setting CHECKPOINT_FD = PREPARE.
The CONTCAR_disp-N file can be renamed and used as the POSCAR input for a subsequent displacement calculation, e.g., CHECKPOINT_FD = SINGLE.
Related tags and articles