CONTCAR: Difference between revisions
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After each ionic step and at the end of each job a {{TAG|CONTCAR}} file is written. This file has a valid {{TAG|POSCAR}} format and can be used for "continuation" jobs. After each ionic step whether the file can be read or not depends on the operating system. VASP writes, flushes and rewinds the file. If you stop or kill VASP it should be possible to continue from the CONTCAR file. | After each ionic step and at the end of each job a {{TAG|CONTCAR}} file is written. This file has a valid {{TAG|POSCAR}} format and can be used for "continuation" jobs. After each ionic step whether the file can be read or not depends on the operating system. VASP writes, flushes and rewinds the file. If you stop or kill VASP it should be possible to continue from the CONTCAR file. | ||
For | == Molecular dynamics == | ||
For molecular dynamics runs ({{TAG|IBRION}}=0) the {{TAG|CONTCAR}} file contains the actual coordinates, velocities and predictor-corrector coordinates needed as an input for the next MD-job. | |||
*1st block: Lattice parameters and atom coordinates. | |||
*2nd block: Initial velocities for atoms. | |||
*3rd block: Predictor-corrector coordinates. | |||
'''Important''': If one wants to continue a molecular dynamics calculations from a {{TAG|CONTCAR}} file but with a different ensemble (e.g. switching from {{TAG|NVT ensemble}} to {{TAG|NPT ensemble}}) the predictor-corrector coordinates must be removed otherwise the calculations will be incompatible. | |||
== Structural relaxation == | |||
For relaxation jobs the {{TAG|CONTCAR}} file contains the positions of the last ionic step of the relaxation. If the relaxation run has not yet converged one should copy {{TAG|CONTCAR}} to {{TAG|POSCAR}} before continuing. For static calculations {{TAG|CONTCAR}} is identical to {{TAG|POSCAR}}. | For relaxation jobs the {{TAG|CONTCAR}} file contains the positions of the last ionic step of the relaxation. If the relaxation run has not yet converged one should copy {{TAG|CONTCAR}} to {{TAG|POSCAR}} before continuing. For static calculations {{TAG|CONTCAR}} is identical to {{TAG|POSCAR}}. | ||
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Revision as of 09:45, 4 July 2019
After each ionic step and at the end of each job a CONTCAR file is written. This file has a valid POSCAR format and can be used for "continuation" jobs. After each ionic step whether the file can be read or not depends on the operating system. VASP writes, flushes and rewinds the file. If you stop or kill VASP it should be possible to continue from the CONTCAR file.
Molecular dynamics
For molecular dynamics runs (IBRION=0) the CONTCAR file contains the actual coordinates, velocities and predictor-corrector coordinates needed as an input for the next MD-job.
- 1st block: Lattice parameters and atom coordinates.
- 2nd block: Initial velocities for atoms.
- 3rd block: Predictor-corrector coordinates.
Important: If one wants to continue a molecular dynamics calculations from a CONTCAR file but with a different ensemble (e.g. switching from NVT ensemble to NPT ensemble) the predictor-corrector coordinates must be removed otherwise the calculations will be incompatible.
Structural relaxation
For relaxation jobs the CONTCAR file contains the positions of the last ionic step of the relaxation. If the relaxation run has not yet converged one should copy CONTCAR to POSCAR before continuing. For static calculations CONTCAR is identical to POSCAR.