NWRITE: Difference between revisions
No edit summary |
|||
| Line 44: | Line 44: | ||
For long MD-runs use {{TAG|NWRITE}}=0 or {{TAG|NWRITE}}=1. For short runs use {{TAG|NWRITE}}=2. {{TAG|NWRITE}}=3 might give information if something goes wrong. {{TAG|NWRITE}}=4 is for debugging only. | For long MD-runs use {{TAG|NWRITE}}=0 or {{TAG|NWRITE}}=1. For short runs use {{TAG|NWRITE}}=2. {{TAG|NWRITE}}=3 might give information if something goes wrong. {{TAG|NWRITE}}=4 is for debugging only. | ||
== Related | == Related tags and articles == | ||
{{TAG|OUTCAR}}, {{TAG|IALGO}}, {{TAG|IBRION}}, {{TAG|MDALGO}}, {{TAG|ISIF}} | {{TAG|OUTCAR}}, {{TAG|IALGO}}, {{TAG|IBRION}}, {{TAG|MDALGO}}, {{TAG|ISIF}}, {{TAG|ISYM}} | ||
{{sc|NWRITE|Examples|Examples that use this tag}} | {{sc|NWRITE|Examples|Examples that use this tag}} | ||
Revision as of 11:22, 6 April 2022
NWRITE = 0 | 1 | 2 | 3 | 4
Default: NWRITE = 2
Description: This tag determines how much will be written to the file OUTCAR ('verbosity flag').
The options for NWRITE are given in detail as
NWRITE 0 1 2 3 contributions to electronic energy at each electronic iteration f f e e convergence information f f e e eigenvalues f+l i i e DOS + charge density f+l i i e total energy and electronic contributions i i i i stress i i i i basis vectors f+l i i i forces f+l i i i timing information X X
where the following abbreviations have been used
f+l first and last ionic step f first ionic step i each ionic step e each electronic step X when applicable
For long MD-runs use NWRITE=0 or NWRITE=1. For short runs use NWRITE=2. NWRITE=3 might give information if something goes wrong. NWRITE=4 is for debugging only.
Related tags and articles
OUTCAR, IALGO, IBRION, MDALGO, ISIF, ISYM